Molecule SMILES: CNC(C=O)C(F)(F)F
Rotational constants A, B, C (GHz): 1.91502, 1.49289, 1.01967
Dipole moment mu (Debye): 1.969
Isotropic polarizability alpha (Bohr^3): 55.29
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.048
HOMO-LUMO gap (Hartree): 0.1957
Electronic spatial extent r2 (Bohr^2): 1149.9858
Zero-point vibrational energy (Hartree): 0.10711
Internal energy at 0 K (Hartree): -585.447858
Internal energy at 298.15 K (Hartree): -585.43864
Enthalpy at 298.15 K (Hartree): -585.437696
Free energy at 298.15 K (Hartree): -585.482613
Heat capacity at 298.15 K (cal/mol K): 32.007
Atomization energy at 0 K (kcal/mol): -1414.7202955181
Atomization energy at 298.15 K (kcal/mol): -1422.266718752
Atomization enthalpy at 298.15 K (kcal/mol): -1430.56364275
Atomization free energy at 298.15 K (kcal/mol): -1313.201889498