Molecule SMILES: c1[nH]nc-2ncnc2n1
Rotational constants A, B, C (GHz): 4.05444, 1.85446, 1.27245
Dipole moment mu (Debye): 5.0591
Isotropic polarizability alpha (Bohr^3): 69.76
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): -0.0896
HOMO-LUMO gap (Hartree): 0.1738
Electronic spatial extent r2 (Bohr^2): 870.0839
Zero-point vibrational energy (Hartree): 0.083182
Internal energy at 0 K (Hartree): -427.87866
Internal energy at 298.15 K (Hartree): -427.873166
Enthalpy at 298.15 K (Hartree): -427.872221
Free energy at 298.15 K (Hartree): -427.908508
Heat capacity at 298.15 K (cal/mol K): 21.627
Atomization energy at 0 K (kcal/mol): -1299.852263032
Atomization energy at 298.15 K (kcal/mol): -1307.06987155
Atomization enthalpy at 298.15 K (kcal/mol): -1313.587180024
Atomization free energy at 298.15 K (kcal/mol): -1214.841108766