Molecule SMILES: c1cn2ccnc2[nH]1
Rotational constants A, B, C (GHz): 5.43074, 2.33211, 1.6315
Dipole moment mu (Debye): 3.4998
Isotropic polarizability alpha (Bohr^3): 64.6
HOMO energy (Hartree): -0.1954
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 721.188
Zero-point vibrational energy (Hartree): 0.099662
Internal energy at 0 K (Hartree): -357.687729
Internal energy at 298.15 K (Hartree): -357.68206
Enthalpy at 298.15 K (Hartree): -357.681116
Free energy at 298.15 K (Hartree): -357.717151
Heat capacity at 298.15 K (cal/mol K): 22.588
Atomization energy at 0 K (kcal/mol): -1381.097735789
Atomization energy at 298.15 K (kcal/mol): -1389.094710485
Atomization enthalpy at 298.15 K (kcal/mol): -1396.206269982
Atomization free energy at 298.15 K (kcal/mol): -1292.19163316