Molecule SMILES: OCC1=CC2C(O)C2C1
Rotational constants A, B, C (GHz): 2.9561, 1.23523, 1.128
Dipole moment mu (Debye): 2.8585
Isotropic polarizability alpha (Bohr^3): 77.34
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1163.1839
Zero-point vibrational energy (Hartree): 0.159437
Internal energy at 0 K (Hartree): -423.010592
Internal energy at 298.15 K (Hartree): -423.001995
Enthalpy at 298.15 K (Hartree): -423.001051
Free energy at 298.15 K (Hartree): -423.044092
Heat capacity at 298.15 K (cal/mol K): 32.846
Atomization energy at 0 K (kcal/mol): -1851.9673117
Atomization energy at 298.15 K (kcal/mol): -1863.4595115261
Atomization enthalpy at 298.15 K (kcal/mol): -1874.128419544
Atomization free energy at 298.15 K (kcal/mol): -1723.4779413511