Molecule SMILES: COC1CC2CC1C2=O
Rotational constants A, B, C (GHz): 2.88316, 1.3491, 1.17187
Dipole moment mu (Debye): 3.8062
Isotropic polarizability alpha (Bohr^3): 75.84
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.001
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 1132.4595
Zero-point vibrational energy (Hartree): 0.159925
Internal energy at 0 K (Hartree): -423.019012
Internal energy at 298.15 K (Hartree): -423.010953
Enthalpy at 298.15 K (Hartree): -423.010008
Free energy at 298.15 K (Hartree): -423.0518
Heat capacity at 298.15 K (cal/mol K): 30.837
Atomization energy at 0 K (kcal/mol): -1857.25093748
Atomization energy at 298.15 K (kcal/mol): -1869.0807371481
Atomization enthalpy at 298.15 K (kcal/mol): -1879.749017657
Atomization free energy at 298.15 K (kcal/mol): -1728.314780723