Molecule SMILES: CC#CC(C)C(F)(F)F
Rotational constants A, B, C (GHz): 2.73122, 0.96503, 0.83456
Dipole moment mu (Debye): 2.2229
Isotropic polarizability alpha (Bohr^3): 66.15
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): 0.0463
HOMO-LUMO gap (Hartree): 0.3046
Electronic spatial extent r2 (Bohr^2): 1400.6817
Zero-point vibrational energy (Hartree): 0.118183
Internal energy at 0 K (Hartree): -532.245956
Internal energy at 298.15 K (Hartree): -532.235921
Enthalpy at 298.15 K (Hartree): -532.234977
Free energy at 298.15 K (Hartree): -532.283609
Heat capacity at 298.15 K (cal/mol K): 34.173
Atomization energy at 0 K (kcal/mol): -1573.3049975071
Atomization energy at 298.15 K (kcal/mol): -1581.2285536501
Atomization enthalpy at 298.15 K (kcal/mol): -1590.1184736531
Atomization free energy at 298.15 K (kcal/mol): -1467.483762274