Molecule SMILES: Cc1ccnc(c1F)F
Rotational constants A, B, C (GHz): 2.36648, 1.79076, 1.02582
Dipole moment mu (Debye): 3.4494
Isotropic polarizability alpha (Bohr^3): 67.25
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1061.4946
Zero-point vibrational energy (Hartree): 0.100165
Internal energy at 0 K (Hartree): -486.002294
Internal energy at 298.15 K (Hartree): -485.994697
Enthalpy at 298.15 K (Hartree): -485.993752
Free energy at 298.15 K (Hartree): -486.0349
Heat capacity at 298.15 K (cal/mol K): 27.821
Atomization energy at 0 K (kcal/mol): -1505.3790307841
Atomization energy at 298.15 K (kcal/mol): -1513.055348381
Atomization enthalpy at 298.15 K (kcal/mol): -1520.758648865
Atomization free energy at 298.15 K (kcal/mol): -1409.6224124021