Molecule SMILES: OC(C=O)C(=O)CC=O
Rotational constants A, B, C (GHz): 2.29372, 1.25567, 0.91393
Dipole moment mu (Debye): 3.0038
Isotropic polarizability alpha (Bohr^3): 64.64
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): -0.075
HOMO-LUMO gap (Hartree): 0.1886
Electronic spatial extent r2 (Bohr^2): 1233.4522
Zero-point vibrational energy (Hartree): 0.108079
Internal energy at 0 K (Hartree): -494.917883
Internal energy at 298.15 K (Hartree): -494.908409
Enthalpy at 298.15 K (Hartree): -494.907465
Free energy at 298.15 K (Hartree): -494.953645
Heat capacity at 298.15 K (cal/mol K): 32.135
Atomization energy at 0 K (kcal/mol): -1521.1251141211
Atomization energy at 298.15 K (kcal/mol): -1528.51152256
Atomization enthalpy at 298.15 K (kcal/mol): -1536.808446558
Atomization free energy at 298.15 K (kcal/mol): -1420.28504533