Molecule SMILES: c1c(n[nH]c(=O)n1)C=O
Rotational constants A, B, C (GHz): 5.39231, 1.07137, 0.89379
Dipole moment mu (Debye): 1.3133
Isotropic polarizability alpha (Bohr^3): 68.22
HOMO energy (Hartree): -0.2723
LUMO energy (Hartree): -0.1163
HOMO-LUMO gap (Hartree): 0.1561
Electronic spatial extent r2 (Bohr^2): 1167.1822
Zero-point vibrational energy (Hartree): 0.078596
Internal energy at 0 K (Hartree): -468.834275
Internal energy at 298.15 K (Hartree): -468.827196
Enthalpy at 298.15 K (Hartree): -468.826252
Free energy at 298.15 K (Hartree): -468.866446
Heat capacity at 298.15 K (cal/mol K): 25.269
Atomization energy at 0 K (kcal/mol): -1296.199533143
Atomization energy at 298.15 K (kcal/mol): -1302.4225398961
Atomization enthalpy at 298.15 K (kcal/mol): -1308.940475879
Atomization free energy at 298.15 K (kcal/mol): -1212.750248778