Molecule SMILES: CC12CC1C(O)C2CO
Rotational constants A, B, C (GHz): 2.48774, 1.39478, 1.06479
Dipole moment mu (Debye): 2.2942
Isotropic polarizability alpha (Bohr^3): 78.35
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0605
HOMO-LUMO gap (Hartree): 0.2982
Electronic spatial extent r2 (Bohr^2): 1204.2704
Zero-point vibrational energy (Hartree): 0.182198
Internal energy at 0 K (Hartree): -424.194437
Internal energy at 298.15 K (Hartree): -424.185231
Enthalpy at 298.15 K (Hartree): -424.184287
Free energy at 298.15 K (Hartree): -424.227849
Heat capacity at 298.15 K (cal/mol K): 35.706
Atomization energy at 0 K (kcal/mol): -1966.9890838911
Atomization energy at 298.15 K (kcal/mol): -1979.8762362241
Atomization enthalpy at 298.15 K (kcal/mol): -1991.731136252
Atomization free energy at 298.15 K (kcal/mol): -1825.0735309781