Molecule SMILES: CCC#CC(F)(F)F
Rotational constants A, B, C (GHz): 4.55804, 0.87321, 0.84996
Dipole moment mu (Debye): 3.3213
Isotropic polarizability alpha (Bohr^3): 55.53
HOMO energy (Hartree): -0.289
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 1340.073
Zero-point vibrational energy (Hartree): 0.09051
Internal energy at 0 K (Hartree): -492.943469
Internal energy at 298.15 K (Hartree): -492.935081
Enthalpy at 298.15 K (Hartree): -492.934137
Free energy at 298.15 K (Hartree): -492.978068
Heat capacity at 298.15 K (cal/mol K): 28.378
Atomization energy at 0 K (kcal/mol): -1287.6823534861
Atomization energy at 298.15 K (kcal/mol): -1293.9731312111
Atomization enthalpy at 298.15 K (kcal/mol): -1301.0846907081
Atomization free energy at 298.15 K (kcal/mol): -1202.4427859441