Molecule SMILES: NC(CC#N)C(F)(F)F
Rotational constants A, B, C (GHz): 3.25692, 0.96298, 0.87419
Dipole moment mu (Debye): 1.44
Isotropic polarizability alpha (Bohr^3): 54.8
HOMO energy (Hartree): -0.2739
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2911
Electronic spatial extent r2 (Bohr^2): 1256.0413
Zero-point vibrational energy (Hartree): 0.097154
Internal energy at 0 K (Hartree): -564.386435
Internal energy at 298.15 K (Hartree): -564.377517
Enthalpy at 298.15 K (Hartree): -564.376572
Free energy at 298.15 K (Hartree): -564.420836
Heat capacity at 298.15 K (cal/mol K): 31.498
Atomization energy at 0 K (kcal/mol): -1364.24849163
Atomization energy at 298.15 K (kcal/mol): -1371.0946148201
Atomization enthalpy at 298.15 K (kcal/mol): -1378.7979153041
Atomization free energy at 298.15 K (kcal/mol): -1269.141345063