Molecule SMILES: NC(CO)C(F)(F)F
Rotational constants A, B, C (GHz): 3.29525, 1.41737, 1.23503
Dipole moment mu (Debye): 3.1473
Isotropic polarizability alpha (Bohr^3): 46.73
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0585
HOMO-LUMO gap (Hartree): 0.3104
Electronic spatial extent r2 (Bohr^2): 959.7904
Zero-point vibrational energy (Hartree): 0.10312
Internal energy at 0 K (Hartree): -547.355022
Internal energy at 298.15 K (Hartree): -547.346524
Enthalpy at 298.15 K (Hartree): -547.34558
Free energy at 298.15 K (Hartree): -547.388302
Heat capacity at 298.15 K (cal/mol K): 29.963
Atomization energy at 0 K (kcal/mol): -1260.312920942
Atomization energy at 298.15 K (kcal/mol): -1267.421970403
Atomization enthalpy at 298.15 K (kcal/mol): -1275.1265259051
Atomization free energy at 298.15 K (kcal/mol): -1166.996057552