Molecule SMILES: CC(=O)C(=O)C(=O)C=O
Rotational constants A, B, C (GHz): 2.32119, 1.33497, 1.16562
Dipole moment mu (Debye): 1.4006
Isotropic polarizability alpha (Bohr^3): 60.46
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.1195
HOMO-LUMO gap (Hartree): 0.1285
Electronic spatial extent r2 (Bohr^2): 1104.0071
Zero-point vibrational energy (Hartree): 0.083486
Internal energy at 0 K (Hartree): -493.726212
Internal energy at 298.15 K (Hartree): -493.71646
Enthalpy at 298.15 K (Hartree): -493.715516
Free energy at 298.15 K (Hartree): -493.762445
Heat capacity at 298.15 K (cal/mol K): 31.458
Atomization energy at 0 K (kcal/mol): -1401.1924564961
Atomization energy at 298.15 K (kcal/mol): -1406.627311945
Atomization enthalpy at 298.15 K (kcal/mol): -1413.738243933
Atomization free energy at 298.15 K (kcal/mol): -1314.018906216