Molecule SMILES: c1cc(c(nc1)F)C#N
Rotational constants A, B, C (GHz): 3.03792, 1.54581, 1.02451
Dipole moment mu (Debye): 4.8433
Isotropic polarizability alpha (Bohr^3): 70.77
HOMO energy (Hartree): -0.2807
LUMO energy (Hartree): -0.0762
HOMO-LUMO gap (Hartree): 0.2044
Electronic spatial extent r2 (Bohr^2): 1037.1277
Zero-point vibrational energy (Hartree): 0.079442
Internal energy at 0 K (Hartree): -439.71054
Internal energy at 298.15 K (Hartree): -439.703831
Enthalpy at 298.15 K (Hartree): -439.702887
Free energy at 298.15 K (Hartree): -439.741984
Heat capacity at 298.15 K (cal/mol K): 24.855
Atomization energy at 0 K (kcal/mol): -1407.274901233
Atomization energy at 298.15 K (kcal/mol): -1413.731341334
Atomization enthalpy at 298.15 K (kcal/mol): -1420.249277317
Atomization free energy at 298.15 K (kcal/mol): -1324.020772167