Molecule SMILES: FC(F)(F)C1CC1C#C
Rotational constants A, B, C (GHz): 2.64978, 1.33662, 1.11255
Dipole moment mu (Debye): 2.1746
Isotropic polarizability alpha (Bohr^3): 60.69
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.2945
Electronic spatial extent r2 (Bohr^2): 1071.629
Zero-point vibrational energy (Hartree): 0.096032
Internal energy at 0 K (Hartree): -531.012624
Internal energy at 298.15 K (Hartree): -531.004302
Enthalpy at 298.15 K (Hartree): -531.003358
Free energy at 298.15 K (Hartree): -531.046172
Heat capacity at 298.15 K (cal/mol K): 30.646
Atomization energy at 0 K (kcal/mol): -1427.229687433
Atomization energy at 298.15 K (kcal/mol): -1434.4510610051
Atomization enthalpy at 298.15 K (kcal/mol): -1442.1549889981
Atomization free energy at 298.15 K (kcal/mol): -1332.203489527