Molecule SMILES: CC(O)C(C=O)C=O
Rotational constants A, B, C (GHz): 2.39159, 1.62315, 1.23971
Dipole moment mu (Debye): 1.9686
Isotropic polarizability alpha (Bohr^3): 62.14
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0546
HOMO-LUMO gap (Hartree): 0.1994
Electronic spatial extent r2 (Bohr^2): 1021.5279
Zero-point vibrational energy (Hartree): 0.126063
Internal energy at 0 K (Hartree): -420.884737
Internal energy at 298.15 K (Hartree): -420.875244
Enthalpy at 298.15 K (Hartree): -420.874299
Free energy at 298.15 K (Hartree): -420.920519
Heat capacity at 298.15 K (cal/mol K): 31.882
Atomization energy at 0 K (kcal/mol): -1540.506984604
Atomization energy at 298.15 K (kcal/mol): -1548.7700231161
Atomization enthalpy at 298.15 K (kcal/mol): -1557.659943119
Atomization free energy at 298.15 K (kcal/mol): -1435.6916462981