Molecule SMILES: OC1C(OC1=O)C1CO1
Rotational constants A, B, C (GHz): 2.95116, 1.26512, 1.03729
Dipole moment mu (Debye): 3.127
Isotropic polarizability alpha (Bohr^3): 61.39
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): -0.0055
HOMO-LUMO gap (Hartree): 0.2607
Electronic spatial extent r2 (Bohr^2): 1136.0576
Zero-point vibrational energy (Hartree): 0.111208
Internal energy at 0 K (Hartree): -494.886009
Internal energy at 298.15 K (Hartree): -494.877723
Enthalpy at 298.15 K (Hartree): -494.876779
Free energy at 298.15 K (Hartree): -494.9197
Heat capacity at 298.15 K (cal/mol K): 29.329
Atomization energy at 0 K (kcal/mol): -1501.1238922551
Atomization energy at 298.15 K (kcal/mol): -1509.255781386
Atomization enthalpy at 298.15 K (kcal/mol): -1517.552705384
Atomization free energy at 298.15 K (kcal/mol): -1398.984252325