Molecule SMILES: C(CO)C(C=O)(C=O)O
Rotational constants A, B, C (GHz): 2.23734, 1.23152, 1.09045
Dipole moment mu (Debye): 3.3823
Isotropic polarizability alpha (Bohr^3): 65.64
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0625
HOMO-LUMO gap (Hartree): 0.1857
Electronic spatial extent r2 (Bohr^2): 1186.6606
Zero-point vibrational energy (Hartree): 0.131781
Internal energy at 0 K (Hartree): -496.104231
Internal energy at 298.15 K (Hartree): -496.094309
Enthalpy at 298.15 K (Hartree): -496.093365
Free energy at 298.15 K (Hartree): -496.139756
Heat capacity at 298.15 K (cal/mol K): 34.83
Atomization energy at 0 K (kcal/mol): -1637.7175413391
Atomization energy at 298.15 K (kcal/mol): -1646.599931234
Atomization enthalpy at 298.15 K (kcal/mol): -1656.0828472421
Atomization free energy at 298.15 K (kcal/mol): -1523.357791143