Molecule SMILES: C(C(F)(F)F)OC(=O)N
Rotational constants A, B, C (GHz): 3.42053, 0.96528, 0.90707
Dipole moment mu (Debye): 2.7395
Isotropic polarizability alpha (Bohr^3): 48.08
HOMO energy (Hartree): -0.2849
LUMO energy (Hartree): 0.0435
HOMO-LUMO gap (Hartree): 0.3284
Electronic spatial extent r2 (Bohr^2): 1231.2354
Zero-point vibrational energy (Hartree): 0.084923
Internal energy at 0 K (Hartree): -621.43402
Internal energy at 298.15 K (Hartree): -621.42522
Enthalpy at 298.15 K (Hartree): -621.424276
Free energy at 298.15 K (Hartree): -621.469157
Heat capacity at 298.15 K (cal/mol K): 30.452
Atomization energy at 0 K (kcal/mol): -1269.7035931271
Atomization energy at 298.15 K (kcal/mol): -1275.7345821259
Atomization enthalpy at 298.15 K (kcal/mol): -1282.845514114
Atomization free energy at 298.15 K (kcal/mol): -1181.5398336451