Molecule SMILES: NC(C1CO1)C(F)(F)F
Rotational constants A, B, C (GHz): 2.92593, 1.17579, 1.06492
Dipole moment mu (Debye): 3.6377
Isotropic polarizability alpha (Bohr^3): 53.86
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.322
Electronic spatial extent r2 (Bohr^2): 1122.2226
Zero-point vibrational energy (Hartree): 0.10871
Internal energy at 0 K (Hartree): -585.419851
Internal energy at 298.15 K (Hartree): -585.411259
Enthalpy at 298.15 K (Hartree): -585.410314
Free energy at 298.15 K (Hartree): -585.453766
Heat capacity at 298.15 K (cal/mol K): 31.099
Atomization energy at 0 K (kcal/mol): -1397.1456509551
Atomization energy at 298.15 K (kcal/mol): -1405.084894823
Atomization enthalpy at 298.15 K (kcal/mol): -1413.3811913121
Atomization free energy at 298.15 K (kcal/mol): -1295.1001373751