Molecule SMILES: Cc1cncc(c1N)F
Rotational constants A, B, C (GHz): 2.32582, 1.78144, 1.01592
Dipole moment mu (Debye): 3.6417
Isotropic polarizability alpha (Bohr^3): 75.48
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1102.8441
Zero-point vibrational energy (Hartree): 0.125296
Internal energy at 0 K (Hartree): -442.099228
Internal energy at 298.15 K (Hartree): -442.091279
Enthalpy at 298.15 K (Hartree): -442.090334
Free energy at 298.15 K (Hartree): -442.131331
Heat capacity at 298.15 K (cal/mol K): 30.696
Atomization energy at 0 K (kcal/mol): -1650.494879597
Atomization energy at 298.15 K (kcal/mol): -1659.727419514
Atomization enthalpy at 298.15 K (kcal/mol): -1668.616712008
Atomization free energy at 298.15 K (kcal/mol): -1540.912355418