Molecule SMILES: C(C=O)C(C=O)C=O
Rotational constants A, B, C (GHz): 3.15718, 1.28011, 0.97459
Dipole moment mu (Debye): 1.3046
Isotropic polarizability alpha (Bohr^3): 59.97
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): -0.0649
HOMO-LUMO gap (Hartree): 0.194
Electronic spatial extent r2 (Bohr^2): 1120.2
Zero-point vibrational energy (Hartree): 0.102618
Internal energy at 0 K (Hartree): -419.695177
Internal energy at 298.15 K (Hartree): -419.686335
Enthalpy at 298.15 K (Hartree): -419.685391
Free energy at 298.15 K (Hartree): -419.730654
Heat capacity at 298.15 K (cal/mol K): 28.528
Atomization energy at 0 K (kcal/mol): -1421.8989984781
Atomization energy at 298.15 K (kcal/mol): -1428.793439861
Atomization enthalpy at 298.15 K (kcal/mol): -1436.497995363
Atomization free energy at 298.15 K (kcal/mol): -1330.263231699