Molecule SMILES: CC(O)(CO)C(O)C=O
Rotational constants A, B, C (GHz): 3.07248, 1.04457, 0.9541
Dipole moment mu (Debye): 2.9357
Isotropic polarizability alpha (Bohr^3): 67.89
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): -0.0342
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 1279.1986
Zero-point vibrational energy (Hartree): 0.155191
Internal energy at 0 K (Hartree): -497.302404
Internal energy at 298.15 K (Hartree): -497.291999
Enthalpy at 298.15 K (Hartree): -497.291055
Free energy at 298.15 K (Hartree): -497.337474
Heat capacity at 298.15 K (cal/mol K): 37.974
Atomization energy at 0 K (kcal/mol): -1761.7302624821
Atomization energy at 298.15 K (kcal/mol): -1772.086671018
Atomization enthalpy at 298.15 K (kcal/mol): -1782.755579036
Atomization free energy at 298.15 K (kcal/mol): -1633.714033919