Molecule SMILES: OC1CC(O)C(=O)C1
Rotational constants A, B, C (GHz): 3.60651, 1.60687, 1.18988
Dipole moment mu (Debye): 3.1877
Isotropic polarizability alpha (Bohr^3): 60.64
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 971.8946
Zero-point vibrational energy (Hartree): 0.129755
Internal energy at 0 K (Hartree): -420.90045
Internal energy at 298.15 K (Hartree): -420.892661
Enthalpy at 298.15 K (Hartree): -420.891717
Free energy at 298.15 K (Hartree): -420.932633
Heat capacity at 298.15 K (cal/mol K): 29.233
Atomization energy at 0 K (kcal/mol): -1550.367033521
Atomization energy at 298.15 K (kcal/mol): -1559.699347369
Atomization enthalpy at 298.15 K (kcal/mol): -1568.5898948811
Atomization free energy at 298.15 K (kcal/mol): -1443.2932903241