Molecule SMILES: OC1C2CC(O2)C1=O
Rotational constants A, B, C (GHz): 3.00866, 2.52128, 1.78209
Dipole moment mu (Debye): 3.3061
Isotropic polarizability alpha (Bohr^3): 56.78
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.1949
Electronic spatial extent r2 (Bohr^2): 744.8822
Zero-point vibrational energy (Hartree): 0.107842
Internal energy at 0 K (Hartree): -419.653205
Internal energy at 298.15 K (Hartree): -419.646821
Enthalpy at 298.15 K (Hartree): -419.645877
Free energy at 298.15 K (Hartree): -419.683718
Heat capacity at 298.15 K (cal/mol K): 24.687
Atomization energy at 0 K (kcal/mol): -1395.5611907301
Atomization energy at 298.15 K (kcal/mol): -1403.9980492351
Atomization enthalpy at 298.15 K (kcal/mol): -1411.702604737
Atomization free energy at 298.15 K (kcal/mol): -1300.8104692751