Molecule SMILES: CC(O)(CO)C(=O)C=O
Rotational constants A, B, C (GHz): 2.16558, 1.40722, 1.07394
Dipole moment mu (Debye): 2.2025
Isotropic polarizability alpha (Bohr^3): 65.51
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0841
HOMO-LUMO gap (Hartree): 0.1615
Electronic spatial extent r2 (Bohr^2): 1160.6998
Zero-point vibrational energy (Hartree): 0.13117
Internal energy at 0 K (Hartree): -496.104798
Internal energy at 298.15 K (Hartree): -496.094443
Enthalpy at 298.15 K (Hartree): -496.093498
Free energy at 298.15 K (Hartree): -496.140297
Heat capacity at 298.15 K (cal/mol K): 36.234
Atomization energy at 0 K (kcal/mol): -1638.0733389421
Atomization energy at 298.15 K (kcal/mol): -1646.6840174401
Atomization enthalpy at 298.15 K (kcal/mol): -1656.1663059391
Atomization free energy at 298.15 K (kcal/mol): -1523.697273512