Molecule SMILES: FC(F)(F)C1(CN1)C#C
Rotational constants A, B, C (GHz): 2.21947, 1.62935, 1.22351
Dipole moment mu (Debye): 1.2166
Isotropic polarizability alpha (Bohr^3): 57.2
HOMO energy (Hartree): -0.2679
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2882
Electronic spatial extent r2 (Bohr^2): 996.4579
Zero-point vibrational energy (Hartree): 0.08435
Internal energy at 0 K (Hartree): -547.049057
Internal energy at 298.15 K (Hartree): -547.040852
Enthalpy at 298.15 K (Hartree): -547.039908
Free energy at 298.15 K (Hartree): -547.082289
Heat capacity at 298.15 K (cal/mol K): 30.143
Atomization energy at 0 K (kcal/mol): -1301.487551486
Atomization energy at 298.15 K (kcal/mol): -1307.893163358
Atomization enthalpy at 298.15 K (kcal/mol): -1315.004095346
Atomization free energy at 298.15 K (kcal/mol): -1212.640434703