Molecule SMILES: c1[nH]nc(n1)C(=N)N
Rotational constants A, B, C (GHz): 5.16381, 1.68833, 1.27504
Dipole moment mu (Debye): 3.634
Isotropic polarizability alpha (Bohr^3): 61.83
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.0154
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 880.8967
Zero-point vibrational energy (Hartree): 0.099029
Internal energy at 0 K (Hartree): -390.991615
Internal energy at 298.15 K (Hartree): -390.984918
Enthalpy at 298.15 K (Hartree): -390.983974
Free energy at 298.15 K (Hartree): -391.022712
Heat capacity at 298.15 K (cal/mol K): 24.961
Atomization energy at 0 K (kcal/mol): -1274.237973161
Atomization energy at 298.15 K (kcal/mol): -1281.588613587
Atomization enthalpy at 298.15 K (kcal/mol): -1288.700173084
Atomization free energy at 298.15 K (kcal/mol): -1185.766734269