Molecule SMILES: CC1CN=CO1
Rotational constants A, B, C (GHz): 6.95109, 3.605, 2.72215
Dipole moment mu (Debye): 1.8411
Isotropic polarizability alpha (Bohr^3): 49.49
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 504.1131
Zero-point vibrational energy (Hartree): 0.109554
Internal energy at 0 K (Hartree): -286.510514
Internal energy at 298.15 K (Hartree): -286.504912
Enthalpy at 298.15 K (Hartree): -286.503968
Free energy at 298.15 K (Hartree): -286.539796
Heat capacity at 298.15 K (cal/mol K): 19.819
Atomization energy at 0 K (kcal/mol): -1238.122320175
Atomization energy at 298.15 K (kcal/mol): -1246.160710465
Atomization enthalpy at 298.15 K (kcal/mol): -1253.27352498
Atomization free energy at 298.15 K (kcal/mol): -1154.3718314901