Molecule SMILES: NC1=NNC(=N)C=N1
Rotational constants A, B, C (GHz): 5.81031, 1.65348, 1.28883
Dipole moment mu (Debye): 2.3921
Isotropic polarizability alpha (Bohr^3): 66.9
HOMO energy (Hartree): -0.1976
LUMO energy (Hartree): -0.0696
HOMO-LUMO gap (Hartree): 0.128
Electronic spatial extent r2 (Bohr^2): 876.134
Zero-point vibrational energy (Hartree): 0.098494
Internal energy at 0 K (Hartree): -390.967383
Internal energy at 298.15 K (Hartree): -390.960691
Enthalpy at 298.15 K (Hartree): -390.959747
Free energy at 298.15 K (Hartree): -390.998126
Heat capacity at 298.15 K (cal/mol K): 25.663
Atomization energy at 0 K (kcal/mol): -1259.032175073
Atomization energy at 298.15 K (kcal/mol): -1266.385953044
Atomization enthalpy at 298.15 K (kcal/mol): -1273.497512541
Atomization free energy at 298.15 K (kcal/mol): -1170.338797995