Molecule SMILES: NC1=CN=NNC1=N
Rotational constants A, B, C (GHz): 3.57686, 2.32886, 1.4108
Dipole moment mu (Debye): 2.5298
Isotropic polarizability alpha (Bohr^3): 67.29
HOMO energy (Hartree): -0.21
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.1676
Electronic spatial extent r2 (Bohr^2): 804.0987
Zero-point vibrational energy (Hartree): 0.097975
Internal energy at 0 K (Hartree): -390.949452
Internal energy at 298.15 K (Hartree): -390.94268
Enthalpy at 298.15 K (Hartree): -390.941736
Free energy at 298.15 K (Hartree): -390.980149
Heat capacity at 298.15 K (cal/mol K): 25.828
Atomization energy at 0 K (kcal/mol): -1247.780311194
Atomization energy at 298.15 K (kcal/mol): -1255.083888445
Atomization enthalpy at 298.15 K (kcal/mol): -1262.195447942
Atomization free energy at 298.15 K (kcal/mol): -1159.058068702