Molecule SMILES: CN=C1OC=C(C)C=C1
Rotational constants A, B, C (GHz): 4.66393, 1.04357, 0.86188
Dipole moment mu (Debye): 3.083
Isotropic polarizability alpha (Bohr^3): 88.42
HOMO energy (Hartree): -0.2017
LUMO energy (Hartree): -0.04
HOMO-LUMO gap (Hartree): 0.1617
Electronic spatial extent r2 (Bohr^2): 1352.5924
Zero-point vibrational energy (Hartree): 0.1473
Internal energy at 0 K (Hartree): -401.985182
Internal energy at 298.15 K (Hartree): -401.976373
Enthalpy at 298.15 K (Hartree): -401.975429
Free energy at 298.15 K (Hartree): -402.018861
Heat capacity at 298.15 K (cal/mol K): 32.25
Atomization energy at 0 K (kcal/mol): -1824.093989429
Atomization energy at 298.15 K (kcal/mol): -1834.564604603
Atomization enthalpy at 298.15 K (kcal/mol): -1844.640516616
Atomization free energy at 298.15 K (kcal/mol): -1702.35034083