Molecule SMILES: C(#N)C(F)(F)F
Rotational constants A, B, C (GHz): 5.68671, 2.9472, 2.94705
Dipole moment mu (Debye): 1.5146
Isotropic polarizability alpha (Bohr^3): 26.67
HOMO energy (Hartree): -0.3831
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.3587
Electronic spatial extent r2 (Bohr^2): 446.1697
Zero-point vibrational energy (Hartree): 0.022798
Internal energy at 0 K (Hartree): -430.448052
Internal energy at 298.15 K (Hartree): -430.442982
Enthalpy at 298.15 K (Hartree): -430.442038
Free energy at 298.15 K (Hartree): -430.476876
Heat capacity at 298.15 K (cal/mol K): 16.614
Atomization energy at 0 K (kcal/mol): -636.580897613
Atomization energy at 298.15 K (kcal/mol): -638.731998465
Atomization enthalpy at 298.15 K (kcal/mol): -641.693840945
Atomization free energy at 298.15 K (kcal/mol): -599.090999917