Molecule SMILES: C#CC1(CC1)C(F)(F)F
Rotational constants A, B, C (GHz): 2.20258, 1.60692, 1.2159
Dipole moment mu (Debye): 2.1196
Isotropic polarizability alpha (Bohr^3): 60.6
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.2951
Electronic spatial extent r2 (Bohr^2): 1019.3571
Zero-point vibrational energy (Hartree): 0.095645
Internal energy at 0 K (Hartree): -531.013604
Internal energy at 298.15 K (Hartree): -531.005232
Enthalpy at 298.15 K (Hartree): -531.004287
Free energy at 298.15 K (Hartree): -531.046915
Heat capacity at 298.15 K (cal/mol K): 31.146
Atomization energy at 0 K (kcal/mol): -1427.844646253
Atomization energy at 298.15 K (kcal/mol): -1435.034644375
Atomization enthalpy at 298.15 K (kcal/mol): -1442.737944859
Atomization free energy at 298.15 K (kcal/mol): -1332.669728714