Molecule SMILES: NC1=NC(=N)N=NN1
Rotational constants A, B, C (GHz): 4.0914, 2.05636, 1.38786
Dipole moment mu (Debye): 6.1701
Isotropic polarizability alpha (Bohr^3): 62.41
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0624
HOMO-LUMO gap (Hartree): 0.1785
Electronic spatial extent r2 (Bohr^2): 812.8657
Zero-point vibrational energy (Hartree): 0.086034
Internal energy at 0 K (Hartree): -406.999579
Internal energy at 298.15 K (Hartree): -406.992956
Enthalpy at 298.15 K (Hartree): -406.992012
Free energy at 298.15 K (Hartree): -407.030435
Heat capacity at 298.15 K (cal/mol K): 24.855
Atomization energy at 0 K (kcal/mol): -1130.631283493
Atomization energy at 298.15 K (kcal/mol): -1137.139179332
Atomization enthalpy at 298.15 K (kcal/mol): -1143.657742824
Atomization free energy at 298.15 K (kcal/mol): -1048.386188899