Molecule SMILES: c1c(ncc(n1)F)F
Rotational constants A, B, C (GHz): 6.08537, 1.52794, 1.22129
Dipole moment mu (Debye): 0
Isotropic polarizability alpha (Bohr^3): 51.45
HOMO energy (Hartree): -0.2722
LUMO energy (Hartree): -0.0708
HOMO-LUMO gap (Hartree): 0.2015
Electronic spatial extent r2 (Bohr^2): 832.3715
Zero-point vibrational energy (Hartree): 0.060824
Internal energy at 0 K (Hartree): -462.757974
Internal energy at 298.15 K (Hartree): -462.752396
Enthalpy at 298.15 K (Hartree): -462.751452
Free energy at 298.15 K (Hartree): -462.787936
Heat capacity at 298.15 K (cal/mol K): 20.724
Atomization energy at 0 K (kcal/mol): -1107.652531422
Atomization energy at 298.15 K (kcal/mol): -1113.040323696
Atomization enthalpy at 298.15 K (kcal/mol): -1118.372895178
Atomization free energy at 298.15 K (kcal/mol): -1039.112233388