Molecule SMILES: CNC(=N)C(F)(F)F
Rotational constants A, B, C (GHz): 3.48881, 1.47796, 1.27959
Dipole moment mu (Debye): 2.0278
Isotropic polarizability alpha (Bohr^3): 49.04
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 942.1021
Zero-point vibrational energy (Hartree): 0.091821
Internal energy at 0 K (Hartree): -526.290798
Internal energy at 298.15 K (Hartree): -526.282555
Enthalpy at 298.15 K (Hartree): -526.28161
Free energy at 298.15 K (Hartree): -526.324295
Heat capacity at 298.15 K (cal/mol K): 28.416
Atomization energy at 0 K (kcal/mol): -1208.083464345
Atomization energy at 298.15 K (kcal/mol): -1214.463975857
Atomization enthalpy at 298.15 K (kcal/mol): -1221.5749078451
Atomization free energy at 298.15 K (kcal/mol): -1121.536168047