Molecule SMILES: c1nc-2nconc2n1
Rotational constants A, B, C (GHz): 4.07546, 1.84821, 1.27156
Dipole moment mu (Debye): 2.0303
Isotropic polarizability alpha (Bohr^3): 65.27
HOMO energy (Hartree): -0.2865
LUMO energy (Hartree): -0.1183
HOMO-LUMO gap (Hartree): 0.1682
Electronic spatial extent r2 (Bohr^2): 856.9746
Zero-point vibrational energy (Hartree): 0.069083
Internal energy at 0 K (Hartree): -447.713773
Internal energy at 298.15 K (Hartree): -447.708229
Enthalpy at 298.15 K (Hartree): -447.707285
Free energy at 298.15 K (Hartree): -447.743729
Heat capacity at 298.15 K (cal/mol K): 21.322
Atomization energy at 0 K (kcal/mol): -1208.655125044
Atomization energy at 298.15 K (kcal/mol): -1214.9528053681
Atomization enthalpy at 298.15 K (kcal/mol): -1220.877745346
Atomization free energy at 298.15 K (kcal/mol): -1130.449305883