Molecule SMILES: c1nc(nc(n1)F)C#N
Rotational constants A, B, C (GHz): 3.77609, 1.28263, 0.95742
Dipole moment mu (Debye): 3.0131
Isotropic polarizability alpha (Bohr^3): 60.83
HOMO energy (Hartree): -0.3192
LUMO energy (Hartree): -0.1133
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 1061.0655
Zero-point vibrational energy (Hartree): 0.055706
Internal energy at 0 K (Hartree): -471.807821
Internal energy at 298.15 K (Hartree): -471.801359
Enthalpy at 298.15 K (Hartree): -471.800415
Free energy at 298.15 K (Hartree): -471.839232
Heat capacity at 298.15 K (cal/mol K): 22.867
Atomization energy at 0 K (kcal/mol): -1171.111261574
Atomization energy at 298.15 K (kcal/mol): -1175.944335892
Atomization enthalpy at 298.15 K (kcal/mol): -1181.276279865
Atomization free energy at 298.15 K (kcal/mol): -1100.591172645