Molecule SMILES: C#Cc1ccc(cn1)F
Rotational constants A, B, C (GHz): 5.85506, 0.99484, 0.85035
Dipole moment mu (Debye): 1.9079
Isotropic polarizability alpha (Bohr^3): 78.35
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0456
HOMO-LUMO gap (Hartree): 0.1977
Electronic spatial extent r2 (Bohr^2): 1225.0001
Zero-point vibrational energy (Hartree): 0.089223
Internal energy at 0 K (Hartree): -423.596722
Internal energy at 298.15 K (Hartree): -423.589596
Enthalpy at 298.15 K (Hartree): -423.588652
Free energy at 298.15 K (Hartree): -423.6284
Heat capacity at 298.15 K (cal/mol K): 27.23
Atomization energy at 0 K (kcal/mol): -1484.457253215
Atomization energy at 298.15 K (kcal/mol): -1491.541202316
Atomization enthalpy at 298.15 K (kcal/mol): -1498.652134304
Atomization free energy at 298.15 K (kcal/mol): -1394.972587288