Molecule SMILES: OC12CC1CC(C2)C=O
Rotational constants A, B, C (GHz): 3.749, 1.01697, 0.91231
Dipole moment mu (Debye): 2.5531
Isotropic polarizability alpha (Bohr^3): 76.24
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 1291.6833
Zero-point vibrational energy (Hartree): 0.158995
Internal energy at 0 K (Hartree): -423.033858
Internal energy at 298.15 K (Hartree): -423.025413
Enthalpy at 298.15 K (Hartree): -423.024469
Free energy at 298.15 K (Hartree): -423.067146
Heat capacity at 298.15 K (cal/mol K): 32.451
Atomization energy at 0 K (kcal/mol): -1866.5669360941
Atomization energy at 298.15 K (kcal/mol): -1878.1545172881
Atomization enthalpy at 298.15 K (kcal/mol): -1888.823425306
Atomization free energy at 298.15 K (kcal/mol): -1737.9445338371