Molecule SMILES: CC(C=O)C(C=O)C=O
Rotational constants A, B, C (GHz): 2.42721, 1.18863, 0.8394
Dipole moment mu (Debye): 2.7388
Isotropic polarizability alpha (Bohr^3): 70.91
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.0678
HOMO-LUMO gap (Hartree): 0.1856
Electronic spatial extent r2 (Bohr^2): 1314.3683
Zero-point vibrational energy (Hartree): 0.130809
Internal energy at 0 K (Hartree): -458.983659
Internal energy at 298.15 K (Hartree): -458.973631
Enthalpy at 298.15 K (Hartree): -458.972687
Free energy at 298.15 K (Hartree): -459.019655
Heat capacity at 298.15 K (cal/mol K): 33.995
Atomization energy at 0 K (kcal/mol): -1698.7333789541
Atomization energy at 298.15 K (kcal/mol): -1707.549880404
Atomization enthalpy at 298.15 K (kcal/mol): -1717.032796412
Atomization free energy at 298.15 K (kcal/mol): -1584.925209169