Molecule SMILES: c1cnc(cc1F)C#N
Rotational constants A, B, C (GHz): 3.52769, 1.20718, 0.8994
Dipole moment mu (Debye): 4.6734
Isotropic polarizability alpha (Bohr^3): 70.71
HOMO energy (Hartree): -0.2903
LUMO energy (Hartree): -0.0729
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1145.16
Zero-point vibrational energy (Hartree): 0.079062
Internal energy at 0 K (Hartree): -439.702302
Internal energy at 298.15 K (Hartree): -439.695574
Enthalpy at 298.15 K (Hartree): -439.69463
Free energy at 298.15 K (Hartree): -439.733789
Heat capacity at 298.15 K (cal/mol K): 25.046
Atomization energy at 0 K (kcal/mol): -1402.105482091
Atomization energy at 298.15 K (kcal/mol): -1408.5499995211
Atomization enthalpy at 298.15 K (kcal/mol): -1415.067935504
Atomization free energy at 298.15 K (kcal/mol): -1318.878335912