Molecule SMILES: FC(F)(F)C1NC1C#N
Rotational constants A, B, C (GHz): 2.77757, 1.30724, 1.10487
Dipole moment mu (Debye): 5.3337
Isotropic polarizability alpha (Bohr^3): 52.45
HOMO energy (Hartree): -0.3049
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 1040.1933
Zero-point vibrational energy (Hartree): 0.07417
Internal energy at 0 K (Hartree): -563.151191
Internal energy at 298.15 K (Hartree): -563.143337
Enthalpy at 298.15 K (Hartree): -563.142393
Free energy at 298.15 K (Hartree): -563.184651
Heat capacity at 298.15 K (cal/mol K): 27.736
Atomization energy at 0 K (kcal/mol): -1216.9733843481
Atomization energy at 298.15 K (kcal/mol): -1222.710071626
Atomization enthalpy at 298.15 K (kcal/mol): -1229.228007609
Atomization free energy at 298.15 K (kcal/mol): -1134.6467135841