Molecule SMILES: c1cnc(c(n1)C#N)F
Rotational constants A, B, C (GHz): 3.06782, 1.59505, 1.04942
Dipole moment mu (Debye): 4.6373
Isotropic polarizability alpha (Bohr^3): 67.43
HOMO energy (Hartree): -0.2934
LUMO energy (Hartree): -0.0987
HOMO-LUMO gap (Hartree): 0.1947
Electronic spatial extent r2 (Bohr^2): 1003.0549
Zero-point vibrational energy (Hartree): 0.06727
Internal energy at 0 K (Hartree): -455.748407
Internal energy at 298.15 K (Hartree): -455.741809
Enthalpy at 298.15 K (Hartree): -455.740865
Free energy at 298.15 K (Hartree): -455.779828
Heat capacity at 298.15 K (cal/mol K): 23.983
Atomization energy at 0 K (kcal/mol): -1282.432613192
Atomization energy at 298.15 K (kcal/mol): -1288.069526539
Atomization enthalpy at 298.15 K (kcal/mol): -1293.994466517
Atomization free energy at 298.15 K (kcal/mol): -1205.541425386