Molecule SMILES: OCCC12CC(O1)C2=O
Rotational constants A, B, C (GHz): 3.06062, 1.08702, 0.93927
Dipole moment mu (Debye): 1.4351
Isotropic polarizability alpha (Bohr^3): 69.38
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.0108
HOMO-LUMO gap (Hartree): 0.244
Electronic spatial extent r2 (Bohr^2): 1266.1222
Zero-point vibrational energy (Hartree): 0.13385
Internal energy at 0 K (Hartree): -458.899696
Internal energy at 298.15 K (Hartree): -458.890924
Enthalpy at 298.15 K (Hartree): -458.88998
Free energy at 298.15 K (Hartree): -458.933944
Heat capacity at 298.15 K (cal/mol K): 31.691
Atomization energy at 0 K (kcal/mol): -1646.0458407871
Atomization energy at 298.15 K (kcal/mol): -1655.6504935411
Atomization enthalpy at 298.15 K (kcal/mol): -1665.133409549
Atomization free energy at 298.15 K (kcal/mol): -1531.1407852701