Molecule SMILES: OC12CCC1C2CC=O
Rotational constants A, B, C (GHz): 3.23927, 1.06479, 0.933
Dipole moment mu (Debye): 2.6657
Isotropic polarizability alpha (Bohr^3): 76.28
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1282.8198
Zero-point vibrational energy (Hartree): 0.157581
Internal energy at 0 K (Hartree): -422.99828
Internal energy at 298.15 K (Hartree): -422.98925
Enthalpy at 298.15 K (Hartree): -422.988306
Free energy at 298.15 K (Hartree): -423.03305
Heat capacity at 298.15 K (cal/mol K): 33.299
Atomization energy at 0 K (kcal/mol): -1844.2414208921
Atomization energy at 298.15 K (kcal/mol): -1855.4619093211
Atomization enthalpy at 298.15 K (kcal/mol): -1866.130817339
Atomization free energy at 298.15 K (kcal/mol): -1716.5489869731