Molecule SMILES: NC(C#N)C(F)(F)F
Rotational constants A, B, C (GHz): 2.99681, 1.76701, 1.41311
Dipole moment mu (Debye): 3.5219
Isotropic polarizability alpha (Bohr^3): 44
HOMO energy (Hartree): -0.29
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2941
Electronic spatial extent r2 (Bohr^2): 835.892
Zero-point vibrational energy (Hartree): 0.06868
Internal energy at 0 K (Hartree): -525.089355
Internal energy at 298.15 K (Hartree): -525.081705
Enthalpy at 298.15 K (Hartree): -525.080761
Free energy at 298.15 K (Hartree): -525.121823
Heat capacity at 298.15 K (cal/mol K): 26.601
Atomization energy at 0 K (kcal/mol): -1082.018788772
Atomization energy at 298.15 K (kcal/mol): -1086.9943076331
Atomization enthalpy at 298.15 K (kcal/mol): -1092.9198751201
Atomization free energy at 298.15 K (kcal/mol): -1008.196747485