Molecule SMILES: c1cc(c(cc1N)F)N
Rotational constants A, B, C (GHz): 3.10487, 1.31155, 0.92401
Dipole moment mu (Debye): 2.4588
Isotropic polarizability alpha (Bohr^3): 78.37
HOMO energy (Hartree): -0.1774
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.1856
Electronic spatial extent r2 (Bohr^2): 1191.5169
Zero-point vibrational energy (Hartree): 0.125564
Internal energy at 0 K (Hartree): -442.096962
Internal energy at 298.15 K (Hartree): -442.088858
Enthalpy at 298.15 K (Hartree): -442.087914
Free energy at 298.15 K (Hartree): -442.129094
Heat capacity at 298.15 K (cal/mol K): 31.916
Atomization energy at 0 K (kcal/mol): -1649.072944203
Atomization energy at 298.15 K (kcal/mol): -1658.2082202251
Atomization enthalpy at 298.15 K (kcal/mol): -1667.098140228
Atomization free energy at 298.15 K (kcal/mol): -1539.508617785