Molecule SMILES: OC1C(O)C(C=O)C1O
Rotational constants A, B, C (GHz): 1.96939, 1.6177, 1.13655
Dipole moment mu (Debye): 5.3436
Isotropic polarizability alpha (Bohr^3): 64.25
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1101.4939
Zero-point vibrational energy (Hartree): 0.133797
Internal energy at 0 K (Hartree): -496.078146
Internal energy at 298.15 K (Hartree): -496.068833
Enthalpy at 298.15 K (Hartree): -496.067889
Free energy at 298.15 K (Hartree): -496.11273
Heat capacity at 298.15 K (cal/mol K): 33.677
Atomization energy at 0 K (kcal/mol): -1621.3489690741
Atomization energy at 298.15 K (kcal/mol): -1630.61351195
Atomization enthalpy at 298.15 K (kcal/mol): -1640.096427958
Atomization free energy at 298.15 K (kcal/mol): -1506.398732909