Molecule SMILES: CCC12CC(C1)OC2=O
Rotational constants A, B, C (GHz): 2.5806, 1.6335, 1.26289
Dipole moment mu (Debye): 4.1302
Isotropic polarizability alpha (Bohr^3): 74.41
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 1060.8583
Zero-point vibrational energy (Hartree): 0.160338
Internal energy at 0 K (Hartree): -423.053736
Internal energy at 298.15 K (Hartree): -423.045834
Enthalpy at 298.15 K (Hartree): -423.044889
Free energy at 298.15 K (Hartree): -423.086129
Heat capacity at 298.15 K (cal/mol K): 30.876
Atomization energy at 0 K (kcal/mol): -1879.0405599961
Atomization energy at 298.15 K (kcal/mol): -1890.9688785771
Atomization enthalpy at 298.15 K (kcal/mol): -1901.6371590861
Atomization free energy at 298.15 K (kcal/mol): -1749.8565371841