Molecule SMILES: CC(CO)C(O)CC=O
Rotational constants A, B, C (GHz): 3.53404, 0.68433, 0.67401
Dipole moment mu (Debye): 3.2769
Isotropic polarizability alpha (Bohr^3): 76.06
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1729.7007
Zero-point vibrational energy (Hartree): 0.17859
Internal energy at 0 K (Hartree): -461.36328
Internal energy at 298.15 K (Hartree): -461.352106
Enthalpy at 298.15 K (Hartree): -461.351162
Free energy at 298.15 K (Hartree): -461.400469
Heat capacity at 298.15 K (cal/mol K): 39.076
Atomization energy at 0 K (kcal/mol): -1936.2637332151
Atomization energy at 298.15 K (kcal/mol): -1947.915320327
Atomization enthalpy at 298.15 K (kcal/mol): -1959.770220355
Atomization free energy at 298.15 K (kcal/mol): -1796.462258123