Molecule SMILES: c1cc(c(nc1)N)C#N
Rotational constants A, B, C (GHz): 3.07479, 1.54144, 1.02696
Dipole moment mu (Debye): 2.7167
Isotropic polarizability alpha (Bohr^3): 79.93
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.0546
HOMO-LUMO gap (Hartree): 0.1767
Electronic spatial extent r2 (Bohr^2): 1069.4504
Zero-point vibrational energy (Hartree): 0.103954
Internal energy at 0 K (Hartree): -395.818234
Internal energy at 298.15 K (Hartree): -395.810764
Enthalpy at 298.15 K (Hartree): -395.80982
Free energy at 298.15 K (Hartree): -395.850107
Heat capacity at 298.15 K (cal/mol K): 28.254
Atomization energy at 0 K (kcal/mol): -1559.142746886
Atomization energy at 298.15 K (kcal/mol): -1566.898758126
Atomization enthalpy at 298.15 K (kcal/mol): -1574.602686119
Atomization free energy at 298.15 K (kcal/mol): -1462.647550411