Molecule SMILES: OC1(CC2CC1C2)C=O
Rotational constants A, B, C (GHz): 3.27907, 1.37178, 1.26011
Dipole moment mu (Debye): 2.5054
Isotropic polarizability alpha (Bohr^3): 75.68
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1057.9226
Zero-point vibrational energy (Hartree): 0.160383
Internal energy at 0 K (Hartree): -423.027509
Internal energy at 298.15 K (Hartree): -423.019935
Enthalpy at 298.15 K (Hartree): -423.018991
Free energy at 298.15 K (Hartree): -423.05934
Heat capacity at 298.15 K (cal/mol K): 30.703
Atomization energy at 0 K (kcal/mol): -1862.5828814531
Atomization energy at 298.15 K (kcal/mol): -1874.7170229861
Atomization enthalpy at 298.15 K (kcal/mol): -1885.385931004
Atomization free energy at 298.15 K (kcal/mol): -1733.0461985831