Molecule SMILES: CC12CC(=O)C1(O)C2O
Rotational constants A, B, C (GHz): 2.42939, 1.54698, 1.20309
Dipole moment mu (Debye): 1.7807
Isotropic polarizability alpha (Bohr^3): 70.82
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1067.5396
Zero-point vibrational energy (Hartree): 0.13289
Internal energy at 0 K (Hartree): -458.948837
Internal energy at 298.15 K (Hartree): -458.939486
Enthalpy at 298.15 K (Hartree): -458.938541
Free energy at 298.15 K (Hartree): -458.982816
Heat capacity at 298.15 K (cal/mol K): 34.148
Atomization energy at 0 K (kcal/mol): -1676.8822605561
Atomization energy at 298.15 K (kcal/mol): -1686.123585599
Atomization enthalpy at 298.15 K (kcal/mol): -1695.605874098
Atomization free energy at 298.15 K (kcal/mol): -1561.808405118