Molecule SMILES: OC(CC(=O)C=O)C=O
Rotational constants A, B, C (GHz): 3.31309, 0.85777, 0.74993
Dipole moment mu (Debye): 1.5191
Isotropic polarizability alpha (Bohr^3): 63
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): -0.1106
HOMO-LUMO gap (Hartree): 0.1533
Electronic spatial extent r2 (Bohr^2): 1448.0569
Zero-point vibrational energy (Hartree): 0.108057
Internal energy at 0 K (Hartree): -494.919342
Internal energy at 298.15 K (Hartree): -494.909852
Enthalpy at 298.15 K (Hartree): -494.908908
Free energy at 298.15 K (Hartree): -494.95523
Heat capacity at 298.15 K (cal/mol K): 32.178
Atomization energy at 0 K (kcal/mol): -1522.0406497521
Atomization energy at 298.15 K (kcal/mol): -1529.417018047
Atomization enthalpy at 298.15 K (kcal/mol): -1537.713942045
Atomization free energy at 298.15 K (kcal/mol): -1421.279647095