Molecule SMILES: CC(=O)NCC(F)(F)F
Rotational constants A, B, C (GHz): 3.34013, 0.89611, 0.84418
Dipole moment mu (Debye): 3.2517
Isotropic polarizability alpha (Bohr^3): 55.72
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 1349.5941
Zero-point vibrational energy (Hartree): 0.107576
Internal energy at 0 K (Hartree): -585.493751
Internal energy at 298.15 K (Hartree): -585.484242
Enthalpy at 298.15 K (Hartree): -585.483298
Free energy at 298.15 K (Hartree): -585.530605
Heat capacity at 298.15 K (cal/mol K): 32.24
Atomization energy at 0 K (kcal/mol): -1443.518566055
Atomization energy at 298.15 K (kcal/mol): -1450.88238417
Atomization enthalpy at 298.15 K (kcal/mol): -1459.179308168
Atomization free energy at 298.15 K (kcal/mol): -1343.3173014261