Molecule SMILES: C(#N)C(=O)C(F)(F)F
Rotational constants A, B, C (GHz): 3.23748, 1.75638, 1.4251
Dipole moment mu (Debye): 1.2972
Isotropic polarizability alpha (Bohr^3): 39.07
HOMO energy (Hartree): -0.3347
LUMO energy (Hartree): -0.1289
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 794.6873
Zero-point vibrational energy (Hartree): 0.032052
Internal energy at 0 K (Hartree): -543.763269
Internal energy at 298.15 K (Hartree): -543.75609
Enthalpy at 298.15 K (Hartree): -543.755146
Free energy at 298.15 K (Hartree): -543.79615
Heat capacity at 298.15 K (cal/mol K): 23.438
Atomization energy at 0 K (kcal/mol): -890.0104474071
Atomization energy at 298.15 K (kcal/mol): -892.615864775
Atomization enthalpy at 298.15 K (kcal/mol): -896.762444247
Atomization free energy at 298.15 K (kcal/mol): -836.556093242