Molecule SMILES: c1cc(c(c(c1)F)N)N
Rotational constants A, B, C (GHz): 2.31088, 1.79553, 1.01383
Dipole moment mu (Debye): 1.7859
Isotropic polarizability alpha (Bohr^3): 76.86
HOMO energy (Hartree): -0.1939
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1095.6193
Zero-point vibrational energy (Hartree): 0.126292
Internal energy at 0 K (Hartree): -442.100089
Internal energy at 298.15 K (Hartree): -442.092286
Enthalpy at 298.15 K (Hartree): -442.091341
Free energy at 298.15 K (Hartree): -442.131904
Heat capacity at 298.15 K (cal/mol K): 31.125
Atomization energy at 0 K (kcal/mol): -1651.035164846
Atomization energy at 298.15 K (kcal/mol): -1660.359321077
Atomization enthalpy at 298.15 K (kcal/mol): -1669.248613571
Atomization free energy at 298.15 K (kcal/mol): -1541.271918075