Molecule SMILES: CNC(C#N)C(F)(F)F
Rotational constants A, B, C (GHz): 2.11945, 1.3909, 1.01388
Dipole moment mu (Debye): 2.9599
Isotropic polarizability alpha (Bohr^3): 55.35
HOMO energy (Hartree): -0.2681
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 1147.4732
Zero-point vibrational energy (Hartree): 0.09668
Internal energy at 0 K (Hartree): -564.371502
Internal energy at 298.15 K (Hartree): -564.362424
Enthalpy at 298.15 K (Hartree): -564.36148
Free energy at 298.15 K (Hartree): -564.406137
Heat capacity at 298.15 K (cal/mol K): 31.325
Atomization energy at 0 K (kcal/mol): -1354.877899733
Atomization energy at 298.15 K (kcal/mol): -1361.623621483
Atomization enthalpy at 298.15 K (kcal/mol): -1369.3275494761
Atomization free energy at 298.15 K (kcal/mol): -1259.917590272