Molecule SMILES: CC12OC1C1(CC1)C2=O
Rotational constants A, B, C (GHz): 2.94037, 1.46901, 1.1746
Dipole moment mu (Debye): 2.8531
Isotropic polarizability alpha (Bohr^3): 74.44
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1087.4163
Zero-point vibrational energy (Hartree): 0.133919
Internal energy at 0 K (Hartree): -421.792461
Internal energy at 298.15 K (Hartree): -421.784084
Enthalpy at 298.15 K (Hartree): -421.783139
Free energy at 298.15 K (Hartree): -421.82537
Heat capacity at 298.15 K (cal/mol K): 31.333
Atomization energy at 0 K (kcal/mol): -1715.4307659351
Atomization energy at 298.15 K (kcal/mol): -1725.283912253
Atomization enthalpy at 298.15 K (kcal/mol): -1734.766200752
Atomization free energy at 298.15 K (kcal/mol): -1599.9414995391