Molecule SMILES: OC1C2CC(=O)C12O
Rotational constants A, B, C (GHz): 2.93548, 2.10043, 1.6246
Dipole moment mu (Debye): 1.9471
Isotropic polarizability alpha (Bohr^3): 59.1
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 811.1403
Zero-point vibrational energy (Hartree): 0.105768
Internal energy at 0 K (Hartree): -419.655012
Internal energy at 298.15 K (Hartree): -419.647587
Enthalpy at 298.15 K (Hartree): -419.646643
Free energy at 298.15 K (Hartree): -419.686559
Heat capacity at 298.15 K (cal/mol K): 27.846
Atomization energy at 0 K (kcal/mol): -1396.6950994931
Atomization energy at 298.15 K (kcal/mol): -1404.4787211291
Atomization enthalpy at 298.15 K (kcal/mol): -1412.183276631
Atomization free energy at 298.15 K (kcal/mol): -1302.5932223441