Molecule SMILES: C(=O)NC(=N)C(F)(F)F
Rotational constants A, B, C (GHz): 3.39179, 1.03047, 0.91793
Dipole moment mu (Debye): 3.681
Isotropic polarizability alpha (Bohr^3): 50.27
HOMO energy (Hartree): -0.2777
LUMO energy (Hartree): -0.0503
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1184.2433
Zero-point vibrational energy (Hartree): 0.073772
Internal energy at 0 K (Hartree): -600.333714
Internal energy at 298.15 K (Hartree): -600.325436
Enthalpy at 298.15 K (Hartree): -600.324492
Free energy at 298.15 K (Hartree): -600.368167
Heat capacity at 298.15 K (cal/mol K): 28.567
Atomization energy at 0 K (kcal/mol): -1194.832356792
Atomization energy at 298.15 K (kcal/mol): -1200.302352745
Atomization enthalpy at 298.15 K (kcal/mol): -1206.820288728
Atomization free energy at 298.15 K (kcal/mol): -1112.872778793