Molecule SMILES: C(=O)C(=O)C(=O)C=O
Rotational constants A, B, C (GHz): 5.44049, 1.19849, 0.98213
Dipole moment mu (Debye): 0.0025
Isotropic polarizability alpha (Bohr^3): 49.13
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): -0.1571
HOMO-LUMO gap (Hartree): 0.0983
Electronic spatial extent r2 (Bohr^2): 1045.9311
Zero-point vibrational energy (Hartree): 0.05574
Internal energy at 0 K (Hartree): -454.41244
Internal energy at 298.15 K (Hartree): -454.404209
Enthalpy at 298.15 K (Hartree): -454.403265
Free energy at 298.15 K (Hartree): -454.447919
Heat capacity at 298.15 K (cal/mol K): 25.564
Atomization energy at 0 K (kcal/mol): -1108.4883734101
Atomization energy at 298.15 K (kcal/mol): -1112.211384307
Atomization enthalpy at 298.15 K (kcal/mol): -1117.543955789
Atomization free energy at 298.15 K (kcal/mol): -1043.339761521