Molecule SMILES: CC(O)C(=O)C(=O)C=O
Rotational constants A, B, C (GHz): 2.53272, 1.12437, 1.03707
Dipole moment mu (Debye): 1.6701
Isotropic polarizability alpha (Bohr^3): 63.29
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): -0.1248
HOMO-LUMO gap (Hartree): 0.1354
Electronic spatial extent r2 (Bohr^2): 1212.3257
Zero-point vibrational energy (Hartree): 0.107493
Internal energy at 0 K (Hartree): -494.915745
Internal energy at 298.15 K (Hartree): -494.905791
Enthalpy at 298.15 K (Hartree): -494.904847
Free energy at 298.15 K (Hartree): -494.951995
Heat capacity at 298.15 K (cal/mol K): 33.397
Atomization energy at 0 K (kcal/mol): -1519.7834998791
Atomization energy at 298.15 K (kcal/mol): -1526.868703998
Atomization enthalpy at 298.15 K (kcal/mol): -1535.165627996
Atomization free energy at 298.15 K (kcal/mol): -1419.2496554801