Molecule SMILES: CC12CC1(O)C(=O)C2O
Rotational constants A, B, C (GHz): 2.07336, 1.84247, 1.23814
Dipole moment mu (Debye): 3.7275
Isotropic polarizability alpha (Bohr^3): 70.46
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 1043.2539
Zero-point vibrational energy (Hartree): 0.133276
Internal energy at 0 K (Hartree): -458.946379
Internal energy at 298.15 K (Hartree): -458.937236
Enthalpy at 298.15 K (Hartree): -458.936292
Free energy at 298.15 K (Hartree): -458.979902
Heat capacity at 298.15 K (cal/mol K): 33.889
Atomization energy at 0 K (kcal/mol): -1675.3398434341
Atomization energy at 298.15 K (kcal/mol): -1684.711690349
Atomization enthalpy at 298.15 K (kcal/mol): -1694.194606357
Atomization free energy at 298.15 K (kcal/mol): -1559.979843892