Molecule SMILES: OC12CC3CCC1C2O3
Rotational constants A, B, C (GHz): 2.80367, 1.71675, 1.54826
Dipole moment mu (Debye): 0.8428
Isotropic polarizability alpha (Bohr^3): 72.83
HOMO energy (Hartree): -0.2127
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.2893
Electronic spatial extent r2 (Bohr^2): 948.7941
Zero-point vibrational energy (Hartree): 0.162108
Internal energy at 0 K (Hartree): -423.026955
Internal energy at 298.15 K (Hartree): -423.019836
Enthalpy at 298.15 K (Hartree): -423.018892
Free energy at 298.15 K (Hartree): -423.058086
Heat capacity at 298.15 K (cal/mol K): 29.538
Atomization energy at 0 K (kcal/mol): -1862.2352414671
Atomization energy at 298.15 K (kcal/mol): -1874.6548995951
Atomization enthalpy at 298.15 K (kcal/mol): -1885.323807613
Atomization free energy at 298.15 K (kcal/mol): -1732.2593022971