Molecule SMILES: c1cncc2c1nn[nH]2
Rotational constants A, B, C (GHz): 4.17814, 1.6828, 1.19963
Dipole moment mu (Debye): 2.2637
Isotropic polarizability alpha (Bohr^3): 72.1
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): -0.0618
HOMO-LUMO gap (Hartree): 0.1936
Electronic spatial extent r2 (Bohr^2): 923.0288
Zero-point vibrational energy (Hartree): 0.094267
Internal energy at 0 K (Hartree): -411.830191
Internal energy at 298.15 K (Hartree): -411.824434
Enthalpy at 298.15 K (Hartree): -411.82349
Free energy at 298.15 K (Hartree): -411.860233
Heat capacity at 298.15 K (cal/mol K): 22.945
Atomization energy at 0 K (kcal/mol): -1418.041700655
Atomization energy at 298.15 K (kcal/mol): -1425.983454559
Atomization enthalpy at 298.15 K (kcal/mol): -1433.094386547
Atomization free energy at 298.15 K (kcal/mol): -1326.774909168