Molecule SMILES: FC(F)(F)C1NC1C#C
Rotational constants A, B, C (GHz): 2.73481, 1.30578, 1.09749
Dipole moment mu (Debye): 2.9159
Isotropic polarizability alpha (Bohr^3): 57.46
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2871
Electronic spatial extent r2 (Bohr^2): 1066.6274
Zero-point vibrational energy (Hartree): 0.084554
Internal energy at 0 K (Hartree): -547.04728
Internal energy at 298.15 K (Hartree): -547.039078
Enthalpy at 298.15 K (Hartree): -547.038134
Free energy at 298.15 K (Hartree): -547.080918
Heat capacity at 298.15 K (cal/mol K): 29.754
Atomization energy at 0 K (kcal/mol): -1300.372467993
Atomization energy at 298.15 K (kcal/mol): -1306.7799623921
Atomization enthalpy at 298.15 K (kcal/mol): -1313.89089438
Atomization free energy at 298.15 K (kcal/mol): -1211.780119864