Molecule SMILES: c1c(c(=O)[nH]c(=O)o1)N
Rotational constants A, B, C (GHz): 3.3175, 1.43758, 1.0041
Dipole moment mu (Debye): 3.3628
Isotropic polarizability alpha (Bohr^3): 63.85
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): -0.0464
HOMO-LUMO gap (Hartree): 0.1802
Electronic spatial extent r2 (Bohr^2): 1069.4949
Zero-point vibrational energy (Hartree): 0.091101
Internal energy at 0 K (Hartree): -489.968981
Internal energy at 298.15 K (Hartree): -489.961565
Enthalpy at 298.15 K (Hartree): -489.960621
Free energy at 298.15 K (Hartree): -490.000904
Heat capacity at 298.15 K (cal/mol K): 27.964
Atomization energy at 0 K (kcal/mol): -1392.657079078
Atomization energy at 298.15 K (kcal/mol): -1399.557168042
Atomization enthalpy at 298.15 K (kcal/mol): -1406.66810003
Atomization free energy at 298.15 K (kcal/mol): -1302.418774842