Molecule SMILES: c1(nc(no1)N)C(=O)N
Rotational constants A, B, C (GHz): 4.42098, 1.12658, 0.89844
Dipole moment mu (Debye): 5.2367
Isotropic polarizability alpha (Bohr^3): 62.3
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0584
HOMO-LUMO gap (Hartree): 0.1935
Electronic spatial extent r2 (Bohr^2): 1189.7681
Zero-point vibrational energy (Hartree): 0.090332
Internal energy at 0 K (Hartree): -486.099471
Internal energy at 298.15 K (Hartree): -486.091438
Enthalpy at 298.15 K (Hartree): -486.090493
Free energy at 298.15 K (Hartree): -486.132399
Heat capacity at 298.15 K (cal/mol K): 29.183
Atomization energy at 0 K (kcal/mol): -1313.665618649
Atomization energy at 298.15 K (kcal/mol): -1320.177907051
Atomization enthalpy at 298.15 K (kcal/mol): -1327.28821153
Atomization free energy at 298.15 K (kcal/mol): -1223.697770792