Molecule SMILES: c1cncc(c1C#N)F
Rotational constants A, B, C (GHz): 3.0267, 1.51365, 1.00903
Dipole moment mu (Debye): 2.6693
Isotropic polarizability alpha (Bohr^3): 70.56
HOMO energy (Hartree): -0.2848
LUMO energy (Hartree): -0.0826
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 1046.66
Zero-point vibrational energy (Hartree): 0.079239
Internal energy at 0 K (Hartree): -439.699086
Internal energy at 298.15 K (Hartree): -439.692335
Enthalpy at 298.15 K (Hartree): -439.691391
Free energy at 298.15 K (Hartree): -439.730561
Heat capacity at 298.15 K (cal/mol K): 24.972
Atomization energy at 0 K (kcal/mol): -1400.0874131471
Atomization energy at 298.15 K (kcal/mol): -1406.5174978701
Atomization enthalpy at 298.15 K (kcal/mol): -1413.035433853
Atomization free energy at 298.15 K (kcal/mol): -1316.85273686