Molecule SMILES: c1cncc(c1F)C#N
Rotational constants A, B, C (GHz): 2.95402, 1.5396, 1.01211
Dipole moment mu (Debye): 3.9345
Isotropic polarizability alpha (Bohr^3): 70.61
HOMO energy (Hartree): -0.288
LUMO energy (Hartree): -0.0714
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1044.5502
Zero-point vibrational energy (Hartree): 0.079383
Internal energy at 0 K (Hartree): -439.70341
Internal energy at 298.15 K (Hartree): -439.696664
Enthalpy at 298.15 K (Hartree): -439.69572
Free energy at 298.15 K (Hartree): -439.734884
Heat capacity at 298.15 K (cal/mol K): 24.922
Atomization energy at 0 K (kcal/mol): -1402.800762063
Atomization energy at 298.15 K (kcal/mol): -1409.2339843311
Atomization enthalpy at 298.15 K (kcal/mol): -1415.751920314
Atomization free energy at 298.15 K (kcal/mol): -1319.565458267