Molecule SMILES: CC(O)C(O)(CO)C=O
Rotational constants A, B, C (GHz): 2.02744, 1.39647, 1.10872
Dipole moment mu (Debye): 4.007
Isotropic polarizability alpha (Bohr^3): 67.5
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1188.4444
Zero-point vibrational energy (Hartree): 0.155134
Internal energy at 0 K (Hartree): -497.298109
Internal energy at 298.15 K (Hartree): -497.287571
Enthalpy at 298.15 K (Hartree): -497.286627
Free energy at 298.15 K (Hartree): -497.333288
Heat capacity at 298.15 K (cal/mol K): 38.26
Atomization energy at 0 K (kcal/mol): -1759.0351113271
Atomization energy at 298.15 K (kcal/mol): -1769.3080611661
Atomization enthalpy at 298.15 K (kcal/mol): -1779.9769691841
Atomization free energy at 298.15 K (kcal/mol): -1631.087281245