Molecule SMILES: CC12CC1(O)C(O)C2=O
Rotational constants A, B, C (GHz): 2.07322, 1.88618, 1.24271
Dipole moment mu (Debye): 1.8629
Isotropic polarizability alpha (Bohr^3): 71.05
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0057
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1037.871
Zero-point vibrational energy (Hartree): 0.133957
Internal energy at 0 K (Hartree): -458.951557
Internal energy at 298.15 K (Hartree): -458.942692
Enthalpy at 298.15 K (Hartree): -458.941748
Free energy at 298.15 K (Hartree): -458.984888
Heat capacity at 298.15 K (cal/mol K): 33.161
Atomization energy at 0 K (kcal/mol): -1678.5890850361
Atomization energy at 298.15 K (kcal/mol): -1688.1353794531
Atomization enthalpy at 298.15 K (kcal/mol): -1697.6182954611
Atomization free energy at 298.15 K (kcal/mol): -1563.108603766