Molecule SMILES: C1C=C(C(=O)C1=O)C=O
Rotational constants A, B, C (GHz): 3.28073, 1.3136, 0.94345
Dipole moment mu (Debye): 6.2902
Isotropic polarizability alpha (Bohr^3): 68.16
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.1088
HOMO-LUMO gap (Hartree): 0.133
Electronic spatial extent r2 (Bohr^2): 1133.9227
Zero-point vibrational energy (Hartree): 0.08756
Internal energy at 0 K (Hartree): -456.605895
Internal energy at 298.15 K (Hartree): -456.598039
Enthalpy at 298.15 K (Hartree): -456.597095
Free energy at 298.15 K (Hartree): -456.63905
Heat capacity at 298.15 K (cal/mol K): 27.656
Atomization energy at 0 K (kcal/mol): -1462.3683089061
Atomization energy at 298.15 K (kcal/mol): -1468.9935489281
Atomization enthalpy at 298.15 K (kcal/mol): -1476.1044809161
Atomization free energy at 298.15 K (kcal/mol): -1373.5193095961