Molecule SMILES: NC(C#N)C1=NC=NN1
Rotational constants A, B, C (GHz): 3.51258, 1.23236, 0.94762
Dipole moment mu (Debye): 4.4014
Isotropic polarizability alpha (Bohr^3): 66.83
HOMO energy (Hartree): -0.2745
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 1153.346
Zero-point vibrational energy (Hartree): 0.10442
Internal energy at 0 K (Hartree): -429.071948
Internal energy at 298.15 K (Hartree): -429.064208
Enthalpy at 298.15 K (Hartree): -429.063264
Free energy at 298.15 K (Hartree): -429.104926
Heat capacity at 298.15 K (cal/mol K): 27.754
Atomization energy at 0 K (kcal/mol): -1420.79960271
Atomization energy at 298.15 K (kcal/mol): -1428.384931502
Atomization enthalpy at 298.15 K (kcal/mol): -1436.088859495
Atomization free energy at 298.15 K (kcal/mol): -1324.381589842