Molecule SMILES: Cc1ccc(cc1N)F
Rotational constants A, B, C (GHz): 3.07582, 1.28342, 0.91145
Dipole moment mu (Debye): 2.6344
Isotropic polarizability alpha (Bohr^3): 80.21
HOMO energy (Hartree): -0.2031
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 1217.6494
Zero-point vibrational energy (Hartree): 0.136553
Internal energy at 0 K (Hartree): -426.049942
Internal energy at 298.15 K (Hartree): -426.041841
Enthalpy at 298.15 K (Hartree): -426.040896
Free energy at 298.15 K (Hartree): -426.082163
Heat capacity at 298.15 K (cal/mol K): 31.9
Atomization energy at 0 K (kcal/mol): -1768.171642367
Atomization energy at 298.15 K (kcal/mol): -1778.1979811691
Atomization enthalpy at 298.15 K (kcal/mol): -1787.680269668
Atomization free energy at 298.15 K (kcal/mol): -1652.285790283