Molecule SMILES: CC12CC(C)(O)C1C2O
Rotational constants A, B, C (GHz): 2.25638, 1.62679, 1.15742
Dipole moment mu (Debye): 2.8181
Isotropic polarizability alpha (Bohr^3): 78.63
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0609
HOMO-LUMO gap (Hartree): 0.2912
Electronic spatial extent r2 (Bohr^2): 1147.6624
Zero-point vibrational energy (Hartree): 0.180776
Internal energy at 0 K (Hartree): -424.205566
Internal energy at 298.15 K (Hartree): -424.196263
Enthalpy at 298.15 K (Hartree): -424.195319
Free energy at 298.15 K (Hartree): -424.238565
Heat capacity at 298.15 K (cal/mol K): 36.981
Atomization energy at 0 K (kcal/mol): -1973.972631552
Atomization energy at 298.15 K (kcal/mol): -1986.7989155121
Atomization enthalpy at 298.15 K (kcal/mol): -1998.65381554
Atomization free energy at 298.15 K (kcal/mol): -1831.7979174221