Molecule SMILES: c1cnc2c(n1)CC=C2
Rotational constants A, B, C (GHz): 3.86943, 1.69923, 1.18934
Dipole moment mu (Debye): 1.2819
Isotropic polarizability alpha (Bohr^3): 81.48
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0489
HOMO-LUMO gap (Hartree): 0.1875
Electronic spatial extent r2 (Bohr^2): 971.6227
Zero-point vibrational energy (Hartree): 0.116665
Internal energy at 0 K (Hartree): -379.74095
Internal energy at 298.15 K (Hartree): -379.734866
Enthalpy at 298.15 K (Hartree): -379.733921
Free energy at 298.15 K (Hartree): -379.771237
Heat capacity at 298.15 K (cal/mol K): 24.727
Atomization energy at 0 K (kcal/mol): -1659.250512674
Atomization energy at 298.15 K (kcal/mol): -1668.7654316411
Atomization enthalpy at 298.15 K (kcal/mol): -1677.06172813
Atomization free energy at 298.15 K (kcal/mol): -1555.382712958