Molecule SMILES: COCC(=O)C(=O)C=O
Rotational constants A, B, C (GHz): 4.85574, 0.75245, 0.65685
Dipole moment mu (Debye): 2.8905
Isotropic polarizability alpha (Bohr^3): 64.46
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.1304
HOMO-LUMO gap (Hartree): 0.1174
Electronic spatial extent r2 (Bohr^2): 1618.6213
Zero-point vibrational energy (Hartree): 0.107362
Internal energy at 0 K (Hartree): -494.894063
Internal energy at 298.15 K (Hartree): -494.883989
Enthalpy at 298.15 K (Hartree): -494.883045
Free energy at 298.15 K (Hartree): -494.931263
Heat capacity at 298.15 K (cal/mol K): 32.476
Atomization energy at 0 K (kcal/mol): -1506.1778497411
Atomization energy at 298.15 K (kcal/mol): -1513.18775278
Atomization enthalpy at 298.15 K (kcal/mol): -1521.484676778
Atomization free energy at 298.15 K (kcal/mol): -1406.240138892