Molecule SMILES: C(=N)Nc1nc([nH]n1)N
Rotational constants A, B, C (GHz): 5.86939, 0.95493, 0.82215
Dipole moment mu (Debye): 3.3989
Isotropic polarizability alpha (Bohr^3): 72.45
HOMO energy (Hartree): -0.2019
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1324.0413
Zero-point vibrational energy (Hartree): 0.115627
Internal energy at 0 K (Hartree): -446.332561
Internal energy at 298.15 K (Hartree): -446.324217
Enthalpy at 298.15 K (Hartree): -446.323273
Free energy at 298.15 K (Hartree): -446.365883
Heat capacity at 298.15 K (cal/mol K): 30.455
Atomization energy at 0 K (kcal/mol): -1435.389814469
Atomization energy at 298.15 K (kcal/mol): -1443.48405306
Atomization enthalpy at 298.15 K (kcal/mol): -1451.780977058
Atomization free energy at 298.15 K (kcal/mol): -1332.194076892