Molecule SMILES: CN1C=CCC(O)C1=O
Rotational constants A, B, C (GHz): 2.33387, 1.76196, 1.04318
Dipole moment mu (Debye): 3.6351
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1125.9651
Zero-point vibrational energy (Hartree): 0.148482
Internal energy at 0 K (Hartree): -439.133739
Internal energy at 298.15 K (Hartree): -439.1252
Enthalpy at 298.15 K (Hartree): -439.124256
Free energy at 298.15 K (Hartree): -439.166983
Heat capacity at 298.15 K (cal/mol K): 31.992
Atomization energy at 0 K (kcal/mol): -1780.638991179
Atomization energy at 298.15 K (kcal/mol): -1791.2784062741
Atomization enthalpy at 298.15 K (kcal/mol): -1801.354318287
Atomization free energy at 298.15 K (kcal/mol): -1658.3663524931