Molecule SMILES: C1CC1(C2CC(=O)C2)O
Rotational constants A, B, C (GHz): 4.13856, 0.93586, 0.93295
Dipole moment mu (Debye): 4.3188
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1322.6065
Zero-point vibrational energy (Hartree): 0.156642
Internal energy at 0 K (Hartree): -423.015626
Internal energy at 298.15 K (Hartree): -423.006436
Enthalpy at 298.15 K (Hartree): -423.005492
Free energy at 298.15 K (Hartree): -423.050351
Heat capacity at 298.15 K (cal/mol K): 34.186
Atomization energy at 0 K (kcal/mol): -1855.1261920061
Atomization energy at 298.15 K (kcal/mol): -1866.246278995
Atomization enthalpy at 298.15 K (kcal/mol): -1876.915187013
Atomization free energy at 298.15 K (kcal/mol): -1727.4055201821