Molecule SMILES: C(C=O)C(CC=O)C=O
Rotational constants A, B, C (GHz): 2.96873, 0.79927, 0.6682
Dipole moment mu (Debye): 2.2095
Isotropic polarizability alpha (Bohr^3): 71.04
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): -0.0525
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1598.9032
Zero-point vibrational energy (Hartree): 0.130581
Internal energy at 0 K (Hartree): -458.98083
Internal energy at 298.15 K (Hartree): -458.970469
Enthalpy at 298.15 K (Hartree): -458.969525
Free energy at 298.15 K (Hartree): -459.019124
Heat capacity at 298.15 K (cal/mol K): 33.634
Atomization energy at 0 K (kcal/mol): -1696.9581559931
Atomization energy at 298.15 K (kcal/mol): -1705.565696946
Atomization enthalpy at 298.15 K (kcal/mol): -1715.048612954
Atomization free energy at 298.15 K (kcal/mol): -1584.59200189