Molecule SMILES: CC1N=C(C)OC1C#C
Rotational constants A, B, C (GHz): 2.65772, 1.35808, 1.02108
Dipole moment mu (Debye): 0.8748
Isotropic polarizability alpha (Bohr^3): 79.32
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1207.5934
Zero-point vibrational energy (Hartree): 0.145872
Internal energy at 0 K (Hartree): -401.942651
Internal energy at 298.15 K (Hartree): -401.933357
Enthalpy at 298.15 K (Hartree): -401.932413
Free energy at 298.15 K (Hartree): -401.977828
Heat capacity at 298.15 K (cal/mol K): 33.832
Atomization energy at 0 K (kcal/mol): -1797.40540415
Atomization energy at 298.15 K (kcal/mol): -1807.571677459
Atomization enthalpy at 298.15 K (kcal/mol): -1817.647589472
Atomization free energy at 298.15 K (kcal/mol): -1676.601764033