Molecule SMILES: NC1=C(N)C(=N)NN=N1
Rotational constants A, B, C (GHz): 2.40927, 1.91725, 1.07094
Dipole moment mu (Debye): 1.1217
Isotropic polarizability alpha (Bohr^3): 77.34
HOMO energy (Hartree): -0.1923
LUMO energy (Hartree): -0.0437
HOMO-LUMO gap (Hartree): 0.1487
Electronic spatial extent r2 (Bohr^2): 1044.7155
Zero-point vibrational energy (Hartree): 0.115609
Internal energy at 0 K (Hartree): -446.297558
Internal energy at 298.15 K (Hartree): -446.289733
Enthalpy at 298.15 K (Hartree): -446.288789
Free energy at 298.15 K (Hartree): -446.329468
Heat capacity at 298.15 K (cal/mol K): 30.618
Atomization energy at 0 K (kcal/mol): -1413.425116942
Atomization energy at 298.15 K (kcal/mol): -1421.845032704
Atomization enthalpy at 298.15 K (kcal/mol): -1430.141956702
Atomization free energy at 298.15 K (kcal/mol): -1309.343336657