Molecule SMILES: CC(CC#N)C(F)(F)F
Rotational constants A, B, C (GHz): 3.12622, 0.9547, 0.86352
Dipole moment mu (Debye): 1.9843
Isotropic polarizability alpha (Bohr^3): 58.11
HOMO energy (Hartree): -0.3331
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.3561
Electronic spatial extent r2 (Bohr^2): 1287.5925
Zero-point vibrational energy (Hartree): 0.107995
Internal energy at 0 K (Hartree): -548.344593
Internal energy at 298.15 K (Hartree): -548.335485
Enthalpy at 298.15 K (Hartree): -548.334541
Free energy at 298.15 K (Hartree): -548.37939
Heat capacity at 298.15 K (cal/mol K): 31.96
Atomization energy at 0 K (kcal/mol): -1486.5964313961
Atomization energy at 298.15 K (kcal/mol): -1494.212508129
Atomization enthalpy at 298.15 K (kcal/mol): -1502.509432127
Atomization free energy at 298.15 K (kcal/mol): -1385.360404426