Molecule SMILES: OC1CC(O)(C=O)C1=O
Rotational constants A, B, C (GHz): 2.00593, 1.80193, 1.28797
Dipole moment mu (Debye): 2.0899
Isotropic polarizability alpha (Bohr^3): 63.06
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.0663
HOMO-LUMO gap (Hartree): 0.1871
Electronic spatial extent r2 (Bohr^2): 1004.4153
Zero-point vibrational energy (Hartree): 0.109472
Internal energy at 0 K (Hartree): -494.898529
Internal energy at 298.15 K (Hartree): -494.889871
Enthalpy at 298.15 K (Hartree): -494.888926
Free energy at 298.15 K (Hartree): -494.93172
Heat capacity at 298.15 K (cal/mol K): 31.753
Atomization energy at 0 K (kcal/mol): -1508.9803049351
Atomization energy at 298.15 K (kcal/mol): -1516.8787607181
Atomization enthalpy at 298.15 K (kcal/mol): -1525.1750572071
Atomization free energy at 298.15 K (kcal/mol): -1406.526910505