Molecule SMILES: CC12CC1(O)C(O2)C=O
Rotational constants A, B, C (GHz): 2.6626, 1.40528, 1.15023
Dipole moment mu (Debye): 3.2655
Isotropic polarizability alpha (Bohr^3): 70.41
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 1106.3208
Zero-point vibrational energy (Hartree): 0.132456
Internal energy at 0 K (Hartree): -458.922441
Internal energy at 298.15 K (Hartree): -458.913489
Enthalpy at 298.15 K (Hartree): -458.912545
Free energy at 298.15 K (Hartree): -458.956016
Heat capacity at 298.15 K (cal/mol K): 32.918
Atomization energy at 0 K (kcal/mol): -1660.3185329921
Atomization energy at 298.15 K (kcal/mol): -1669.8102341261
Atomization enthalpy at 298.15 K (kcal/mol): -1679.2931501341
Atomization free energy at 298.15 K (kcal/mol): -1544.991163918