Molecule SMILES: c1c(c(cnc1F)F)N
Rotational constants A, B, C (GHz): 3.22754, 1.31403, 0.93434
Dipole moment mu (Debye): 4.1434
Isotropic polarizability alpha (Bohr^3): 64.45
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1102.5939
Zero-point vibrational energy (Hartree): 0.089548
Internal energy at 0 K (Hartree): -502.058933
Internal energy at 298.15 K (Hartree): -502.051768
Enthalpy at 298.15 K (Hartree): -502.050824
Free energy at 298.15 K (Hartree): -502.090452
Heat capacity at 298.15 K (cal/mol K): 27.777
Atomization energy at 0 K (kcal/mol): -1392.316341691
Atomization energy at 298.15 K (kcal/mol): -1399.374562923
Atomization enthalpy at 298.15 K (kcal/mol): -1406.485494911
Atomization free energy at 298.15 K (kcal/mol): -1302.254994993