Molecule SMILES: C(=O)c1c([nH]c(=O)o1)N
Rotational constants A, B, C (GHz): 2.46217, 1.48319, 0.92678
Dipole moment mu (Debye): 8.0661
Isotropic polarizability alpha (Bohr^3): 67.72
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): -0.0462
HOMO-LUMO gap (Hartree): 0.178
Electronic spatial extent r2 (Bohr^2): 1146.5189
Zero-point vibrational energy (Hartree): 0.089511
Internal energy at 0 K (Hartree): -489.945878
Internal energy at 298.15 K (Hartree): -489.937979
Enthalpy at 298.15 K (Hartree): -489.937034
Free energy at 298.15 K (Hartree): -489.978438
Heat capacity at 298.15 K (cal/mol K): 28.871
Atomization energy at 0 K (kcal/mol): -1378.159738651
Atomization energy at 298.15 K (kcal/mol): -1384.756740768
Atomization enthalpy at 298.15 K (kcal/mol): -1391.867045247
Atomization free energy at 298.15 K (kcal/mol): -1288.321157648