Molecule SMILES: c1cc(nc(c1)F)C#N
Rotational constants A, B, C (GHz): 3.40275, 1.25921, 0.91909
Dipole moment mu (Debye): 5.4927
Isotropic polarizability alpha (Bohr^3): 70.97
HOMO energy (Hartree): -0.2808
LUMO energy (Hartree): -0.0775
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 1128.4459
Zero-point vibrational energy (Hartree): 0.079144
Internal energy at 0 K (Hartree): -439.70932
Internal energy at 298.15 K (Hartree): -439.702617
Enthalpy at 298.15 K (Hartree): -439.701673
Free energy at 298.15 K (Hartree): -439.740783
Heat capacity at 298.15 K (cal/mol K): 24.985
Atomization energy at 0 K (kcal/mol): -1406.509340253
Atomization energy at 298.15 K (kcal/mol): -1412.969545408
Atomization enthalpy at 298.15 K (kcal/mol): -1419.487481391
Atomization free energy at 298.15 K (kcal/mol): -1323.267133858