Molecule SMILES: OC1C2CC(O)(C=O)C12
Rotational constants A, B, C (GHz): 2.76275, 1.4547, 1.15153
Dipole moment mu (Debye): 3.6658
Isotropic polarizability alpha (Bohr^3): 68.77
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0326
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 1071.5151
Zero-point vibrational energy (Hartree): 0.134458
Internal energy at 0 K (Hartree): -458.931478
Internal energy at 298.15 K (Hartree): -458.923192
Enthalpy at 298.15 K (Hartree): -458.922248
Free energy at 298.15 K (Hartree): -458.964136
Heat capacity at 298.15 K (cal/mol K): 31.999
Atomization energy at 0 K (kcal/mol): -1665.9893318251
Atomization energy at 298.15 K (kcal/mol): -1675.898953953
Atomization enthalpy at 298.15 K (kcal/mol): -1685.3818699611
Atomization free energy at 298.15 K (kcal/mol): -1550.086536998