Molecule SMILES: c1c(=O)nn[nH]c(=O)n1
Rotational constants A, B, C (GHz): 3.02789, 1.6066, 1.22278
Dipole moment mu (Debye): 1.832
Isotropic polarizability alpha (Bohr^3): 61.29
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): -0.1142
HOMO-LUMO gap (Hartree): 0.1565
Electronic spatial extent r2 (Bohr^2): 937.6698
Zero-point vibrational energy (Hartree): 0.065547
Internal energy at 0 K (Hartree): -484.835376
Internal energy at 298.15 K (Hartree): -484.82833
Enthalpy at 298.15 K (Hartree): -484.827386
Free energy at 298.15 K (Hartree): -484.867461
Heat capacity at 298.15 K (cal/mol K): 25.214
Atomization energy at 0 K (kcal/mol): -1148.286249208
Atomization energy at 298.15 K (kcal/mol): -1153.640783505
Atomization enthalpy at 298.15 K (kcal/mol): -1159.565723483
Atomization free energy at 298.15 K (kcal/mol): -1071.160373036