Microwave spectrum, structure, and quantum chemical studies of a compound of potential astrochemical and astrobiological interest: Z-3-amino-2-propenenitrile.

@article{Askeland2006MicrowaveSS,
  title={Microwave spectrum, structure, and quantum chemical studies of a compound of potential astrochemical and astrobiological interest: Z-3-amino-2-propenenitrile.},
  author={Eva Therese Askeland and Harald M{\o}llendal and Einar Uggerud and J. C. Guillemin and Juan Ram{\'o}n Avil{\'e}s Moreno and Jean Demaison and Th{\'e}r{\`e}se R. Huet},
  journal={The journal of physical chemistry. A},
  year={2006},
  volume={110 46},
  pages={
          12572-84
        }
}
Z-3-Amino-2-propenenitrile, H2NCH=CHCN, a compound of astrochemical and astrobiological interest, has been studied by Stark and Fourier transform microwave spectroscopy along with eight of its isotopologues; the synthesis of five of these are reported. The spectra of the ground vibrational state and of three vibrationally excited states belonging to the two lowest normal modes were assigned for the parent species, whereas the ground states were assigned for the isotopologues. The frequency of… 
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References

SHOWING 1-5 OF 5 REFERENCES
Infrared spectra of a species of astrochemical interest: aminoacrylonitrile (3-amino-2-propenenitrile).
TLDR
The imine isomer is significantly less stable than the enamine 2 and a possible mechanism involving a previous enamine-imine tautomerism must be discarded because it implies a much larger barrier than the direct isomerization process.
Microwave Molecular Spectra
Introduction Theoretical Aspects of Molecular Rotation Microwave Transitions - Line Intensities and Shapes Diatomic Molecules Linear Polyatomic Molecules Symmetric-Top Molecules Asymmetric-Top