Molecule SMILES: FC(F)(F)C1CN1
Rotational constants A, B, C (GHz): 4.52719, 2.16775, 2.04909
Dipole moment mu (Debye): 1.23
Isotropic polarizability alpha (Bohr^3): 39.65
HOMO energy (Hartree): -0.2713
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3538
Electronic spatial extent r2 (Bohr^2): 638.1165
Zero-point vibrational energy (Hartree): 0.075851
Internal energy at 0 K (Hartree): -470.915515
Internal energy at 298.15 K (Hartree): -470.909362
Enthalpy at 298.15 K (Hartree): -470.908418
Free energy at 298.15 K (Hartree): -470.94603
Heat capacity at 298.15 K (cal/mol K): 21.872
Atomization energy at 0 K (kcal/mol): -1025.384846504
Atomization energy at 298.15 K (kcal/mol): -1031.299746338
Atomization enthalpy at 298.15 K (kcal/mol): -1037.225941334
Atomization free energy at 298.15 K (kcal/mol): -953.087024578