Molecule SMILES: OC(CC=O)C(=O)C=O
Rotational constants A, B, C (GHz): 2.4058, 1.06535, 0.78933
Dipole moment mu (Debye): 2.8907
Isotropic polarizability alpha (Bohr^3): 65.3
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): -0.1208
HOMO-LUMO gap (Hartree): 0.134
Electronic spatial extent r2 (Bohr^2): 1363.4006
Zero-point vibrational energy (Hartree): 0.107861
Internal energy at 0 K (Hartree): -494.915348
Internal energy at 298.15 K (Hartree): -494.905623
Enthalpy at 298.15 K (Hartree): -494.904678
Free energy at 298.15 K (Hartree): -494.951552
Heat capacity at 298.15 K (cal/mol K): 32.509
Atomization energy at 0 K (kcal/mol): -1519.5343788061
Atomization energy at 298.15 K (kcal/mol): -1526.763282486
Atomization enthalpy at 298.15 K (kcal/mol): -1535.059578975
Atomization free energy at 298.15 K (kcal/mol): -1418.971668993