Molecule SMILES: c1cc(c(nc1)F)N
Rotational constants A, B, C (GHz): 3.39004, 2.31678, 1.3779
Dipole moment mu (Debye): 3.452
Isotropic polarizability alpha (Bohr^3): 64.09
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.1985
Electronic spatial extent r2 (Bohr^2): 816.0458
Zero-point vibrational energy (Hartree): 0.097551
Internal energy at 0 K (Hartree): -402.811618
Internal energy at 298.15 K (Hartree): -402.805268
Enthalpy at 298.15 K (Hartree): -402.804324
Free energy at 298.15 K (Hartree): -402.84188
Heat capacity at 298.15 K (cal/mol K): 24.787
Atomization energy at 0 K (kcal/mol): -1374.207686969
Atomization energy at 298.15 K (kcal/mol): -1381.777328036
Atomization enthalpy at 298.15 K (kcal/mol): -1388.888887533
Atomization free energy at 298.15 K (kcal/mol): -1285.967998898