Molecule SMILES: c1cc(c(c(c1)N)F)N
Rotational constants A, B, C (GHz): 2.2885, 1.83673, 1.02103
Dipole moment mu (Debye): 2.0068
Isotropic polarizability alpha (Bohr^3): 77.64
HOMO energy (Hartree): -0.1935
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1098.0348
Zero-point vibrational energy (Hartree): 0.125759
Internal energy at 0 K (Hartree): -442.099422
Internal energy at 298.15 K (Hartree): -442.091417
Enthalpy at 298.15 K (Hartree): -442.090473
Free energy at 298.15 K (Hartree): -442.131318
Heat capacity at 298.15 K (cal/mol K): 31.948
Atomization energy at 0 K (kcal/mol): -1650.616616343
Atomization energy at 298.15 K (kcal/mol): -1659.814015756
Atomization enthalpy at 298.15 K (kcal/mol): -1668.703935759
Atomization free energy at 298.15 K (kcal/mol): -1540.9041978011