Molecule SMILES: CC12CC(O1)C1OC1C2
Rotational constants A, B, C (GHz): 3.17743, 1.66059, 1.42067
Dipole moment mu (Debye): 3.1278
Isotropic polarizability alpha (Bohr^3): 73.53
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3203
Electronic spatial extent r2 (Bohr^2): 975.484
Zero-point vibrational energy (Hartree): 0.160225
Internal energy at 0 K (Hartree): -423.002429
Internal energy at 298.15 K (Hartree): -422.995173
Enthalpy at 298.15 K (Hartree): -422.994228
Free energy at 298.15 K (Hartree): -423.033587
Heat capacity at 298.15 K (cal/mol K): 29.929
Atomization energy at 0 K (kcal/mol): -1846.8449557331
Atomization energy at 298.15 K (kcal/mol): -1859.1786451281
Atomization enthalpy at 298.15 K (kcal/mol): -1869.8469256371
Atomization free energy at 298.15 K (kcal/mol): -1716.885959306