Molecule SMILES: FC(F)(F)C1OC1C#N
Rotational constants A, B, C (GHz): 2.82439, 1.31608, 1.11713
Dipole moment mu (Debye): 3.8311
Isotropic polarizability alpha (Bohr^3): 48.88
HOMO energy (Hartree): -0.3268
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 1018.2698
Zero-point vibrational energy (Hartree): 0.061261
Internal energy at 0 K (Hartree): -583.02772
Internal energy at 298.15 K (Hartree): -583.019936
Enthalpy at 298.15 K (Hartree): -583.018992
Free energy at 298.15 K (Hartree): -583.061179
Heat capacity at 298.15 K (cal/mol K): 27.017
Atomization energy at 0 K (kcal/mol): -1151.7651591041
Atomization energy at 298.15 K (kcal/mol): -1156.6572192681
Atomization enthalpy at 298.15 K (kcal/mol): -1162.5821592461
Atomization free energy at 298.15 K (kcal/mol): -1076.1754249641