Molecule SMILES: OCC1C2CC2CC1=O
Rotational constants A, B, C (GHz): 2.79857, 1.43387, 1.06957
Dipole moment mu (Debye): 3.7495
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1140.601
Zero-point vibrational energy (Hartree): 0.160311
Internal energy at 0 K (Hartree): -423.044803
Internal energy at 298.15 K (Hartree): -423.036776
Enthalpy at 298.15 K (Hartree): -423.035832
Free energy at 298.15 K (Hartree): -423.077481
Heat capacity at 298.15 K (cal/mol K): 31.393
Atomization energy at 0 K (kcal/mol): -1873.4350220991
Atomization energy at 298.15 K (kcal/mol): -1885.2849020551
Atomization enthalpy at 298.15 K (kcal/mol): -1895.953810073
Atomization free energy at 298.15 K (kcal/mol): -1744.429839352