Molecule SMILES: c1cc(ncc1N)F
Rotational constants A, B, C (GHz): 5.81813, 1.50079, 1.19445
Dipole moment mu (Debye): 4.1883
Isotropic polarizability alpha (Bohr^3): 63.97
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.1876
Electronic spatial extent r2 (Bohr^2): 911.5025
Zero-point vibrational energy (Hartree): 0.097284
Internal energy at 0 K (Hartree): -402.809186
Internal energy at 298.15 K (Hartree): -402.802757
Enthalpy at 298.15 K (Hartree): -402.801813
Free energy at 298.15 K (Hartree): -402.839599
Heat capacity at 298.15 K (cal/mol K): 24.889
Atomization energy at 0 K (kcal/mol): -1372.681585081
Atomization energy at 298.15 K (kcal/mol): -1380.201652937
Atomization enthalpy at 298.15 K (kcal/mol): -1387.313212434
Atomization free energy at 298.15 K (kcal/mol): -1284.536650869