Molecule SMILES: c1c(=O)[nH]nc(n1)C=O
Rotational constants A, B, C (GHz): 5.36069, 1.0784, 0.89779
Dipole moment mu (Debye): 1.2579
Isotropic polarizability alpha (Bohr^3): 68.17
HOMO energy (Hartree): -0.2696
LUMO energy (Hartree): -0.1081
HOMO-LUMO gap (Hartree): 0.1615
Electronic spatial extent r2 (Bohr^2): 1164.1849
Zero-point vibrational energy (Hartree): 0.078538
Internal energy at 0 K (Hartree): -468.833263
Internal energy at 298.15 K (Hartree): -468.826196
Enthalpy at 298.15 K (Hartree): -468.825252
Free energy at 298.15 K (Hartree): -468.865278
Heat capacity at 298.15 K (cal/mol K): 25.406
Atomization energy at 0 K (kcal/mol): -1295.564494035
Atomization energy at 298.15 K (kcal/mol): -1301.795030896
Atomization enthalpy at 298.15 K (kcal/mol): -1308.312966879
Atomization free energy at 298.15 K (kcal/mol): -1212.017318266