Molecule SMILES: c1cc(c(nc1)N)F
Rotational constants A, B, C (GHz): 3.34224, 2.3272, 1.3732
Dipole moment mu (Debye): 1.0325
Isotropic polarizability alpha (Bohr^3): 64.36
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 816.7641
Zero-point vibrational energy (Hartree): 0.09749
Internal energy at 0 K (Hartree): -402.811286
Internal energy at 298.15 K (Hartree): -402.804933
Enthalpy at 298.15 K (Hartree): -402.803989
Free energy at 298.15 K (Hartree): -402.841536
Heat capacity at 298.15 K (cal/mol K): 24.886
Atomization energy at 0 K (kcal/mol): -1373.999353981
Atomization energy at 298.15 K (kcal/mol): -1381.567112521
Atomization enthalpy at 298.15 K (kcal/mol): -1388.678672018
Atomization free energy at 298.15 K (kcal/mol): -1285.752135802