Molecule SMILES: CC12CC(O)C(=O)C1O2
Rotational constants A, B, C (GHz): 2.96389, 1.42102, 1.09638
Dipole moment mu (Debye): 3.381
Isotropic polarizability alpha (Bohr^3): 68.57
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 1107.6743
Zero-point vibrational energy (Hartree): 0.134528
Internal energy at 0 K (Hartree): -458.969603
Internal energy at 298.15 K (Hartree): -458.961223
Enthalpy at 298.15 K (Hartree): -458.960279
Free energy at 298.15 K (Hartree): -459.002656
Heat capacity at 298.15 K (cal/mol K): 31.603
Atomization energy at 0 K (kcal/mol): -1689.9131124501
Atomization energy at 298.15 K (kcal/mol): -1699.763748732
Atomization enthalpy at 298.15 K (kcal/mol): -1709.2466647401
Atomization free energy at 298.15 K (kcal/mol): -1574.258183678