Molecule SMILES: c1c[nH]nc-2ncnc12
Rotational constants A, B, C (GHz): 4.01727, 1.78623, 1.23645
Dipole moment mu (Debye): 5.8296
Isotropic polarizability alpha (Bohr^3): 74.68
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0715
HOMO-LUMO gap (Hartree): 0.1726
Electronic spatial extent r2 (Bohr^2): 904.7312
Zero-point vibrational energy (Hartree): 0.095141
Internal energy at 0 K (Hartree): -411.83192
Internal energy at 298.15 K (Hartree): -411.826301
Enthalpy at 298.15 K (Hartree): -411.825357
Free energy at 298.15 K (Hartree): -411.86183
Heat capacity at 298.15 K (cal/mol K): 22.565
Atomization energy at 0 K (kcal/mol): -1419.126663716
Atomization energy at 298.15 K (kcal/mol): -1427.155013862
Atomization enthalpy at 298.15 K (kcal/mol): -1434.26594585
Atomization free energy at 298.15 K (kcal/mol): -1327.777041041