Molecule SMILES: c1cc(ncc1F)N
Rotational constants A, B, C (GHz): 5.77148, 1.50387, 1.1942
Dipole moment mu (Debye): 2.5861
Isotropic polarizability alpha (Bohr^3): 64.34
HOMO energy (Hartree): -0.2114
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.1882
Electronic spatial extent r2 (Bohr^2): 909.9919
Zero-point vibrational energy (Hartree): 0.097355
Internal energy at 0 K (Hartree): -402.809032
Internal energy at 298.15 K (Hartree): -402.802666
Enthalpy at 298.15 K (Hartree): -402.801722
Free energy at 298.15 K (Hartree): -402.839351
Heat capacity at 298.15 K (cal/mol K): 24.895
Atomization energy at 0 K (kcal/mol): -1372.584948695
Atomization energy at 298.15 K (kcal/mol): -1380.144549618
Atomization enthalpy at 298.15 K (kcal/mol): -1387.256109115
Atomization free energy at 298.15 K (kcal/mol): -1284.381028637