Molecule SMILES: CC12CC(=O)C(O1)C2O
Rotational constants A, B, C (GHz): 2.85121, 1.52704, 1.2182
Dipole moment mu (Debye): 2.4766
Isotropic polarizability alpha (Bohr^3): 68.23
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 1036.8312
Zero-point vibrational energy (Hartree): 0.134951
Internal energy at 0 K (Hartree): -458.957924
Internal energy at 298.15 K (Hartree): -458.950005
Enthalpy at 298.15 K (Hartree): -458.949061
Free energy at 298.15 K (Hartree): -458.990012
Heat capacity at 298.15 K (cal/mol K): 31.076
Atomization energy at 0 K (kcal/mol): -1682.5844348391
Atomization energy at 298.15 K (kcal/mol): -1692.72435277
Atomization enthalpy at 298.15 K (kcal/mol): -1702.207268778
Atomization free energy at 298.15 K (kcal/mol): -1566.323959882