Molecule SMILES: Cc1cncc(c1F)N
Rotational constants A, B, C (GHz): 2.29644, 1.82613, 1.02463
Dipole moment mu (Debye): 2.2345
Isotropic polarizability alpha (Bohr^3): 76.34
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): -0.0098
HOMO-LUMO gap (Hartree): 0.2053
Electronic spatial extent r2 (Bohr^2): 1104.3514
Zero-point vibrational energy (Hartree): 0.12496
Internal energy at 0 K (Hartree): -442.098508
Internal energy at 298.15 K (Hartree): -442.090311
Enthalpy at 298.15 K (Hartree): -442.089366
Free energy at 298.15 K (Hartree): -442.131176
Heat capacity at 298.15 K (cal/mol K): 30.879
Atomization energy at 0 K (kcal/mol): -1650.043073117
Atomization energy at 298.15 K (kcal/mol): -1659.119990802
Atomization enthalpy at 298.15 K (kcal/mol): -1668.009283296
Atomization free energy at 298.15 K (kcal/mol): -1540.815091523