Molecule SMILES: FC(F)(F)C1(CN1)C#N
Rotational constants A, B, C (GHz): 2.23575, 1.63372, 1.23085
Dipole moment mu (Debye): 4.0889
Isotropic polarizability alpha (Bohr^3): 52.23
HOMO energy (Hartree): -0.3013
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.2982
Electronic spatial extent r2 (Bohr^2): 972.729
Zero-point vibrational energy (Hartree): 0.073959
Internal energy at 0 K (Hartree): -563.151835
Internal energy at 298.15 K (Hartree): -563.143956
Enthalpy at 298.15 K (Hartree): -563.143012
Free energy at 298.15 K (Hartree): -563.184966
Heat capacity at 298.15 K (cal/mol K): 28.118
Atomization energy at 0 K (kcal/mol): -1217.377500144
Atomization energy at 298.15 K (kcal/mol): -1223.0984996971
Atomization enthalpy at 298.15 K (kcal/mol): -1229.61643568
Atomization free energy at 298.15 K (kcal/mol): -1134.8443789191