Molecule SMILES: CNc1ccnc(c1)F
Rotational constants A, B, C (GHz): 3.83771, 1.08457, 0.85064
Dipole moment mu (Debye): 5.2394
Isotropic polarizability alpha (Bohr^3): 76.34
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): -0.0062
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 1283.0635
Zero-point vibrational energy (Hartree): 0.125421
Internal energy at 0 K (Hartree): -442.098357
Internal energy at 298.15 K (Hartree): -442.090289
Enthalpy at 298.15 K (Hartree): -442.089345
Free energy at 298.15 K (Hartree): -442.131276
Heat capacity at 298.15 K (cal/mol K): 29.875
Atomization energy at 0 K (kcal/mol): -1649.948319258
Atomization energy at 298.15 K (kcal/mol): -1659.106185604
Atomization enthalpy at 298.15 K (kcal/mol): -1667.996105607
Atomization free energy at 298.15 K (kcal/mol): -1540.877842423