Molecule SMILES: c1ccc(c(c1)C#N)F
Rotational constants A, B, C (GHz): 2.94643, 1.51617, 1.00105
Dipole moment mu (Debye): 5.14
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): -0.0587
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 1072.147
Zero-point vibrational energy (Hartree): 0.091006
Internal energy at 0 K (Hartree): -423.657643
Internal energy at 298.15 K (Hartree): -423.650773
Enthalpy at 298.15 K (Hartree): -423.649828
Free energy at 298.15 K (Hartree): -423.689141
Heat capacity at 298.15 K (cal/mol K): 26.012
Atomization energy at 0 K (kcal/mol): -1522.6857290041
Atomization energy at 298.15 K (kcal/mol): -1529.9303204091
Atomization enthalpy at 298.15 K (kcal/mol): -1537.040624888
Atomization free energy at 298.15 K (kcal/mol): -1433.0881114571