Molecule SMILES: CC(O)C(O)(C=O)C=O
Rotational constants A, B, C (GHz): 1.84408, 1.57907, 1.24837
Dipole moment mu (Debye): 4.4107
Isotropic polarizability alpha (Bohr^3): 65.57
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): -0.0642
HOMO-LUMO gap (Hartree): 0.1971
Electronic spatial extent r2 (Bohr^2): 1100.7507
Zero-point vibrational energy (Hartree): 0.130085
Internal energy at 0 K (Hartree): -496.102565
Internal energy at 298.15 K (Hartree): -496.092155
Enthalpy at 298.15 K (Hartree): -496.091211
Free energy at 298.15 K (Hartree): -496.138108
Heat capacity at 298.15 K (cal/mol K): 36.478
Atomization energy at 0 K (kcal/mol): -1636.6721113451
Atomization energy at 298.15 K (kcal/mol): -1645.248276848
Atomization enthalpy at 298.15 K (kcal/mol): -1654.731192856
Atomization free energy at 298.15 K (kcal/mol): -1522.323656311