Molecule SMILES: FC(F)(F)COC=N
Rotational constants A, B, C (GHz): 4.44808, 1.17676, 1.14955
Dipole moment mu (Debye): 3.0951
Isotropic polarizability alpha (Bohr^3): 46.14
HOMO energy (Hartree): -0.2809
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2903
Electronic spatial extent r2 (Bohr^2): 1003.4471
Zero-point vibrational energy (Hartree): 0.079516
Internal energy at 0 K (Hartree): -546.158059
Internal energy at 298.15 K (Hartree): -546.150343
Enthalpy at 298.15 K (Hartree): -546.149399
Free energy at 298.15 K (Hartree): -546.191361
Heat capacity at 298.15 K (cal/mol K): 26.208
Atomization energy at 0 K (kcal/mol): -1137.059485689
Atomization energy at 298.15 K (kcal/mol): -1142.8821417001
Atomization enthalpy at 298.15 K (kcal/mol): -1149.4007051921
Atomization free energy at 298.15 K (kcal/mol): -1057.1273892691