Molecule SMILES: OC(C=O)C(O)C=O
Rotational constants A, B, C (GHz): 4.44657, 1.31039, 1.18508
Dipole moment mu (Debye): 3.1543
Isotropic polarizability alpha (Bohr^3): 55.86
HOMO energy (Hartree): -0.2758
LUMO energy (Hartree): -0.0529
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 985.2934
Zero-point vibrational energy (Hartree): 0.103429
Internal energy at 0 K (Hartree): -456.820875
Internal energy at 298.15 K (Hartree): -456.812423
Enthalpy at 298.15 K (Hartree): -456.811479
Free energy at 298.15 K (Hartree): -456.85429
Heat capacity at 298.15 K (cal/mol K): 29.24
Atomization energy at 0 K (kcal/mol): -1364.0997719971
Atomization energy at 298.15 K (kcal/mol): -1371.238314381
Atomization enthalpy at 298.15 K (kcal/mol): -1378.9428698831
Atomization free energy at 298.15 K (kcal/mol): -1270.914057988