Molecule SMILES: FC(F)(F)C1CN=CO1
Rotational constants A, B, C (GHz): 3.22268, 1.32874, 1.18164
Dipole moment mu (Debye): 1.3713
Isotropic polarizability alpha (Bohr^3): 50.66
HOMO energy (Hartree): -0.2696
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 993.9573
Zero-point vibrational energy (Hartree): 0.086924
Internal energy at 0 K (Hartree): -584.264994
Internal energy at 298.15 K (Hartree): -584.25759
Enthalpy at 298.15 K (Hartree): -584.256645
Free energy at 298.15 K (Hartree): -584.297893
Heat capacity at 298.15 K (cal/mol K): 26.406
Atomization energy at 0 K (kcal/mol): -1300.314109656
Atomization energy at 298.15 K (kcal/mol): -1307.2217287281
Atomization enthalpy at 298.15 K (kcal/mol): -1314.3320332071
Atomization free energy at 298.15 K (kcal/mol): -1211.0020087041