Molecule SMILES: Cc1c(nc(cn1)F)F
Rotational constants A, B, C (GHz): 3.16205, 1.37807, 0.9655
Dipole moment mu (Debye): 1.5905
Isotropic polarizability alpha (Bohr^3): 64.14
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): -0.0576
HOMO-LUMO gap (Hartree): 0.2045
Electronic spatial extent r2 (Bohr^2): 1094.4352
Zero-point vibrational energy (Hartree): 0.088201
Internal energy at 0 K (Hartree): -502.058182
Internal energy at 298.15 K (Hartree): -502.050817
Enthalpy at 298.15 K (Hartree): -502.049872
Free energy at 298.15 K (Hartree): -502.090556
Heat capacity at 298.15 K (cal/mol K): 26.823
Atomization energy at 0 K (kcal/mol): -1391.845082432
Atomization energy at 298.15 K (kcal/mol): -1398.777801864
Atomization enthalpy at 298.15 K (kcal/mol): -1405.8881063431
Atomization free energy at 298.15 K (kcal/mol): -1302.320255929