Molecule SMILES: CC#CC(F)(F)F
Rotational constants A, B, C (GHz): 5.49724, 1.37233, 1.37232
Dipole moment mu (Debye): 3.2346
Isotropic polarizability alpha (Bohr^3): 43.99
HOMO energy (Hartree): -0.292
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 876.5804
Zero-point vibrational energy (Hartree): 0.061589
Internal energy at 0 K (Hartree): -453.655583
Internal energy at 298.15 K (Hartree): -453.648296
Enthalpy at 298.15 K (Hartree): -453.647351
Free energy at 298.15 K (Hartree): -453.689181
Heat capacity at 298.15 K (cal/mol K): 23.69
Atomization energy at 0 K (kcal/mol): -1011.221968374
Atomization energy at 298.15 K (kcal/mol): -1015.5373477671
Atomization enthalpy at 298.15 K (kcal/mol): -1020.8699192491
Atomization free energy at 298.15 K (kcal/mol): -947.8523445001