Molecule SMILES: c1cc(c(cc1N)N)F
Rotational constants A, B, C (GHz): 3.12953, 1.30586, 0.92308
Dipole moment mu (Debye): 2.829
Isotropic polarizability alpha (Bohr^3): 77.86
HOMO energy (Hartree): -0.186
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.1977
Electronic spatial extent r2 (Bohr^2): 1186.5164
Zero-point vibrational energy (Hartree): 0.125609
Internal energy at 0 K (Hartree): -442.098577
Internal energy at 298.15 K (Hartree): -442.090547
Enthalpy at 298.15 K (Hartree): -442.089603
Free energy at 298.15 K (Hartree): -442.130573
Heat capacity at 298.15 K (cal/mol K): 31.988
Atomization energy at 0 K (kcal/mol): -1650.086371238
Atomization energy at 298.15 K (kcal/mol): -1659.2680829261
Atomization enthalpy at 298.15 K (kcal/mol): -1668.158002929
Atomization free energy at 298.15 K (kcal/mol): -1540.4367035961