Molecule SMILES: CC12CC(=O)C1CC2O
Rotational constants A, B, C (GHz): 2.43958, 1.4308, 1.22845
Dipole moment mu (Debye): 3.6885
Isotropic polarizability alpha (Bohr^3): 75.74
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1106.8197
Zero-point vibrational energy (Hartree): 0.157629
Internal energy at 0 K (Hartree): -423.022174
Internal energy at 298.15 K (Hartree): -423.013404
Enthalpy at 298.15 K (Hartree): -423.01246
Free energy at 298.15 K (Hartree): -423.055526
Heat capacity at 298.15 K (cal/mol K): 33.606
Atomization energy at 0 K (kcal/mol): -1859.2351209381
Atomization energy at 298.15 K (kcal/mol): -1870.618761707
Atomization enthalpy at 298.15 K (kcal/mol): -1881.287669725
Atomization free energy at 298.15 K (kcal/mol): -1730.652879257