Molecule SMILES: c1c(nc(cn1)F)F
Rotational constants A, B, C (GHz): 3.85736, 1.93368, 1.28801
Dipole moment mu (Debye): 1.1173
Isotropic polarizability alpha (Bohr^3): 51.49
HOMO energy (Hartree): -0.2747
LUMO energy (Hartree): -0.0651
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 800.8427
Zero-point vibrational energy (Hartree): 0.060907
Internal energy at 0 K (Hartree): -462.759686
Internal energy at 298.15 K (Hartree): -462.754119
Enthalpy at 298.15 K (Hartree): -462.753175
Free energy at 298.15 K (Hartree): -462.789643
Heat capacity at 298.15 K (cal/mol K): 20.673
Atomization energy at 0 K (kcal/mol): -1108.72682683
Atomization energy at 298.15 K (kcal/mol): -1114.1215217031
Atomization enthalpy at 298.15 K (kcal/mol): -1119.454093185
Atomization free energy at 298.15 K (kcal/mol): -1040.183391251