Molecule SMILES: c1cnc(nc1F)C#N
Rotational constants A, B, C (GHz): 3.52935, 1.28162, 0.9402
Dipole moment mu (Debye): 5.5145
Isotropic polarizability alpha (Bohr^3): 66.17
HOMO energy (Hartree): -0.2988
LUMO energy (Hartree): -0.0894
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 1093.0861
Zero-point vibrational energy (Hartree): 0.067322
Internal energy at 0 K (Hartree): -455.755733
Internal energy at 298.15 K (Hartree): -455.749151
Enthalpy at 298.15 K (Hartree): -455.748207
Free energy at 298.15 K (Hartree): -455.787151
Heat capacity at 298.15 K (cal/mol K): 23.979
Atomization energy at 0 K (kcal/mol): -1287.029744126
Atomization energy at 298.15 K (kcal/mol): -1292.676697617
Atomization enthalpy at 298.15 K (kcal/mol): -1298.601637595
Atomization free energy at 298.15 K (kcal/mol): -1210.136673793