Molecule SMILES: c1c(cc(cc1N)F)N
Rotational constants A, B, C (GHz): 1.821, 1.77634, 0.9007
Dipole moment mu (Debye): 2.5766
Isotropic polarizability alpha (Bohr^3): 77.86
HOMO energy (Hartree): -0.1949
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1208.5312
Zero-point vibrational energy (Hartree): 0.125527
Internal energy at 0 K (Hartree): -442.102292
Internal energy at 298.15 K (Hartree): -442.09429
Enthalpy at 298.15 K (Hartree): -442.093346
Free energy at 298.15 K (Hartree): -442.134294
Heat capacity at 298.15 K (cal/mol K): 32.09
Atomization energy at 0 K (kcal/mol): -1652.417567173
Atomization energy at 298.15 K (kcal/mol): -1661.6168491131
Atomization enthalpy at 298.15 K (kcal/mol): -1670.506769116
Atomization free energy at 298.15 K (kcal/mol): -1542.771664585