Molecule SMILES: C#CCC(F)(F)F
Rotational constants A, B, C (GHz): 5.19387, 1.7641, 1.73174
Dipole moment mu (Debye): 1.6957
Isotropic polarizability alpha (Bohr^3): 41.35
HOMO energy (Hartree): -0.282
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 708.3077
Zero-point vibrational energy (Hartree): 0.06184
Internal energy at 0 K (Hartree): -453.654335
Internal energy at 298.15 K (Hartree): -453.64765
Enthalpy at 298.15 K (Hartree): -453.646706
Free energy at 298.15 K (Hartree): -453.685404
Heat capacity at 298.15 K (cal/mol K): 23.456
Atomization energy at 0 K (kcal/mol): -1010.438837142
Atomization energy at 298.15 K (kcal/mol): -1015.131976953
Atomization enthalpy at 298.15 K (kcal/mol): -1020.465175944
Atomization free energy at 298.15 K (kcal/mol): -945.482243007