Molecule SMILES: OCC1=CCCC1C=O
Rotational constants A, B, C (GHz): 1.89818, 1.49651, 0.91616
Dipole moment mu (Debye): 1.6458
Isotropic polarizability alpha (Bohr^3): 78.63
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 1282.9693
Zero-point vibrational energy (Hartree): 0.158231
Internal energy at 0 K (Hartree): -423.043169
Internal energy at 298.15 K (Hartree): -423.033772
Enthalpy at 298.15 K (Hartree): -423.032828
Free energy at 298.15 K (Hartree): -423.078497
Heat capacity at 298.15 K (cal/mol K): 33.29
Atomization energy at 0 K (kcal/mol): -1872.409672393
Atomization energy at 298.15 K (kcal/mol): -1883.399865019
Atomization enthalpy at 298.15 K (kcal/mol): -1894.068773037
Atomization free energy at 298.15 K (kcal/mol): -1745.0673884961