Molecule SMILES: FC(F)(F)C1CC1C#N
Rotational constants A, B, C (GHz): 2.69098, 1.34026, 1.12165
Dipole moment mu (Debye): 4.7764
Isotropic polarizability alpha (Bohr^3): 55.65
HOMO energy (Hartree): -0.3098
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.3243
Electronic spatial extent r2 (Bohr^2): 1044.2809
Zero-point vibrational energy (Hartree): 0.085786
Internal energy at 0 K (Hartree): -547.118369
Internal energy at 298.15 K (Hartree): -547.110424
Enthalpy at 298.15 K (Hartree): -547.109479
Free energy at 298.15 K (Hartree): -547.151731
Heat capacity at 298.15 K (cal/mol K): 28.515
Atomization energy at 0 K (kcal/mol): -1344.9814552941
Atomization energy at 298.15 K (kcal/mol): -1351.550219506
Atomization enthalpy at 298.15 K (kcal/mol): -1358.660523985
Atomization free energy at 298.15 K (kcal/mol): -1256.2159146811