Molecule SMILES: c1c(c(cnc1F)N)F
Rotational constants A, B, C (GHz): 3.19831, 1.31875, 0.9346
Dipole moment mu (Debye): 3.3577
Isotropic polarizability alpha (Bohr^3): 64.67
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.1944
Electronic spatial extent r2 (Bohr^2): 1107.3438
Zero-point vibrational energy (Hartree): 0.089426
Internal energy at 0 K (Hartree): -502.055383
Internal energy at 298.15 K (Hartree): -502.048182
Enthalpy at 298.15 K (Hartree): -502.047238
Free energy at 298.15 K (Hartree): -502.086984
Heat capacity at 298.15 K (cal/mol K): 27.701
Atomization energy at 0 K (kcal/mol): -1390.088684741
Atomization energy at 298.15 K (kcal/mol): -1397.124315649
Atomization enthalpy at 298.15 K (kcal/mol): -1404.235247637
Atomization free energy at 298.15 K (kcal/mol): -1300.078793781