Molecule SMILES: c1c([nH]cnc1=O)N
Rotational constants A, B, C (GHz): 4.08238, 1.88513, 1.29225
Dipole moment mu (Debye): 8.359
Isotropic polarizability alpha (Bohr^3): 63.84
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): -0.0146
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 865.4719
Zero-point vibrational energy (Hartree): 0.098344
Internal energy at 0 K (Hartree): -394.837997
Internal energy at 298.15 K (Hartree): -394.831301
Enthalpy at 298.15 K (Hartree): -394.830357
Free energy at 298.15 K (Hartree): -394.86876
Heat capacity at 298.15 K (cal/mol K): 25.444
Atomization energy at 0 K (kcal/mol): -1338.716405438
Atomization energy at 298.15 K (kcal/mol): -1346.068300882
Atomization enthalpy at 298.15 K (kcal/mol): -1353.179860379
Atomization free energy at 298.15 K (kcal/mol): -1250.395768706