Molecule SMILES: C#Cc1ccc(cc1)F
Rotational constants A, B, C (GHz): 5.68613, 0.96817, 0.82731
Dipole moment mu (Debye): 0.5638
Isotropic polarizability alpha (Bohr^3): 82.36
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.202
Electronic spatial extent r2 (Bohr^2): 1266.783
Zero-point vibrational energy (Hartree): 0.100952
Internal energy at 0 K (Hartree): -407.554118
Internal energy at 298.15 K (Hartree): -407.546826
Enthalpy at 298.15 K (Hartree): -407.545882
Free energy at 298.15 K (Hartree): -407.58587
Heat capacity at 298.15 K (cal/mol K): 28.363
Atomization energy at 0 K (kcal/mol): -1606.3270311231
Atomization energy at 298.15 K (kcal/mol): -1614.1959939831
Atomization enthalpy at 298.15 K (kcal/mol): -1621.899921976
Atomization free energy at 298.15 K (kcal/mol): -1510.511426895