Molecule SMILES: CC12CC(O1)C(C)(O)C2
Rotational constants A, B, C (GHz): 3.03449, 1.35177, 1.31044
Dipole moment mu (Debye): 2.8225
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.3088
Electronic spatial extent r2 (Bohr^2): 1108.8122
Zero-point vibrational energy (Hartree): 0.181153
Internal energy at 0 K (Hartree): -424.215881
Internal energy at 298.15 K (Hartree): -424.207014
Enthalpy at 298.15 K (Hartree): -424.20607
Free energy at 298.15 K (Hartree): -424.248479
Heat capacity at 298.15 K (cal/mol K): 35.482
Atomization energy at 0 K (kcal/mol): -1980.4453868871
Atomization energy at 298.15 K (kcal/mol): -1993.5452647711
Atomization enthalpy at 298.15 K (kcal/mol): -2005.4001647991
Atomization free energy at 298.15 K (kcal/mol): -1838.019041648