Molecule SMILES: NC1=CNN=NC1=N
Rotational constants A, B, C (GHz): 3.54159, 2.36258, 1.41821
Dipole moment mu (Debye): 5.156
Isotropic polarizability alpha (Bohr^3): 68.34
HOMO energy (Hartree): -0.1981
LUMO energy (Hartree): -0.0371
HOMO-LUMO gap (Hartree): 0.1609
Electronic spatial extent r2 (Bohr^2): 801.925
Zero-point vibrational energy (Hartree): 0.098182
Internal energy at 0 K (Hartree): -390.939269
Internal energy at 298.15 K (Hartree): -390.93262
Enthalpy at 298.15 K (Hartree): -390.931676
Free energy at 298.15 K (Hartree): -390.96979
Heat capacity at 298.15 K (cal/mol K): 25.792
Atomization energy at 0 K (kcal/mol): -1241.390387047
Atomization energy at 298.15 K (kcal/mol): -1248.771147905
Atomization enthalpy at 298.15 K (kcal/mol): -1255.882707402
Atomization free energy at 298.15 K (kcal/mol): -1152.557702971