Molecule SMILES: FC(F)(F)C(C#C)C#N
Rotational constants A, B, C (GHz): 1.92718, 1.68271, 1.08562
Dipole moment mu (Debye): 3.3155
Isotropic polarizability alpha (Bohr^3): 53.51
HOMO energy (Hartree): -0.3074
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.2975
Electronic spatial extent r2 (Bohr^2): 1040.3153
Zero-point vibrational energy (Hartree): 0.060303
Internal energy at 0 K (Hartree): -545.88235
Internal energy at 298.15 K (Hartree): -545.87393
Enthalpy at 298.15 K (Hartree): -545.872986
Free energy at 298.15 K (Hartree): -545.916187
Heat capacity at 298.15 K (cal/mol K): 29.295
Atomization energy at 0 K (kcal/mol): -1197.220028537
Atomization energy at 298.15 K (kcal/mol): -1201.713620486
Atomization enthalpy at 298.15 K (kcal/mol): -1207.638560464
Atomization free energy at 298.15 K (kcal/mol): -1122.1235164711