Molecule SMILES: CC12CC3(O)C(O1)C3O2
Rotational constants A, B, C (GHz): 3.57547, 1.51916, 1.4487
Dipole moment mu (Debye): 1.8049
Isotropic polarizability alpha (Bohr^3): 65.84
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.2938
Electronic spatial extent r2 (Bohr^2): 952.399
Zero-point vibrational energy (Hartree): 0.135842
Internal energy at 0 K (Hartree): -458.948965
Internal energy at 298.15 K (Hartree): -458.941687
Enthalpy at 298.15 K (Hartree): -458.940742
Free energy at 298.15 K (Hartree): -458.980109
Heat capacity at 298.15 K (cal/mol K): 29.84
Atomization energy at 0 K (kcal/mol): -1676.9625817081
Atomization energy at 298.15 K (kcal/mol): -1687.504732908
Atomization enthalpy at 298.15 K (kcal/mol): -1696.9870214071
Atomization free energy at 298.15 K (kcal/mol): -1560.1097382551