Molecule SMILES: CCC#CCC(F)(F)F
Rotational constants A, B, C (GHz): 3.92325, 0.64817, 0.63568
Dipole moment mu (Debye): 2.1727
Isotropic polarizability alpha (Bohr^3): 66.71
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): 0.0436
HOMO-LUMO gap (Hartree): 0.3035
Electronic spatial extent r2 (Bohr^2): 1767.8935
Zero-point vibrational energy (Hartree): 0.118992
Internal energy at 0 K (Hartree): -532.243359
Internal energy at 298.15 K (Hartree): -532.233649
Enthalpy at 298.15 K (Hartree): -532.232705
Free energy at 298.15 K (Hartree): -532.281286
Heat capacity at 298.15 K (cal/mol K): 33.228
Atomization energy at 0 K (kcal/mol): -1571.6753566341
Atomization energy at 298.15 K (kcal/mol): -1579.8028532021
Atomization enthalpy at 298.15 K (kcal/mol): -1588.6927732051
Atomization free energy at 298.15 K (kcal/mol): -1466.0260588671