Molecule SMILES: c1c(c([nH]c(=O)n1)N)N
Rotational constants A, B, C (GHz): 3.17801, 1.41864, 0.98641
Dipole moment mu (Debye): 7.1939
Isotropic polarizability alpha (Bohr^3): 73.41
HOMO energy (Hartree): -0.2097
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.179
Electronic spatial extent r2 (Bohr^2): 1119.0969
Zero-point vibrational energy (Hartree): 0.115465
Internal energy at 0 K (Hartree): -450.19201
Internal energy at 298.15 K (Hartree): -450.184065
Enthalpy at 298.15 K (Hartree): -450.183121
Free energy at 298.15 K (Hartree): -450.224261
Heat capacity at 298.15 K (cal/mol K): 30.459
Atomization energy at 0 K (kcal/mol): -1508.067906849
Atomization energy at 298.15 K (kcal/mol): -1516.41314904
Atomization enthalpy at 298.15 K (kcal/mol): -1524.710073038
Atomization free energy at 298.15 K (kcal/mol): -1404.560297299