Molecule SMILES: FC(F)(F)C1CN=CN1
Rotational constants A, B, C (GHz): 3.12736, 1.33763, 1.19741
Dipole moment mu (Debye): 2.07
Isotropic polarizability alpha (Bohr^3): 54.35
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1002.0625
Zero-point vibrational energy (Hartree): 0.099302
Internal energy at 0 K (Hartree): -564.386829
Internal energy at 298.15 K (Hartree): -564.379243
Enthalpy at 298.15 K (Hartree): -564.378299
Free energy at 298.15 K (Hartree): -564.419737
Heat capacity at 298.15 K (cal/mol K): 27.677
Atomization energy at 0 K (kcal/mol): -1364.4957301761
Atomization energy at 298.15 K (kcal/mol): -1372.177695354
Atomization enthalpy at 298.15 K (kcal/mol): -1379.881623347
Atomization free energy at 298.15 K (kcal/mol): -1268.4517126721