Molecule SMILES: c1cc(ncc1C#N)F
Rotational constants A, B, C (GHz): 5.85082, 0.99829, 0.85279
Dipole moment mu (Debye): 2.9162
Isotropic polarizability alpha (Bohr^3): 70.88
HOMO energy (Hartree): -0.2795
LUMO energy (Hartree): -0.0651
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1193.9896
Zero-point vibrational energy (Hartree): 0.07935
Internal energy at 0 K (Hartree): -439.712111
Internal energy at 298.15 K (Hartree): -439.705392
Enthalpy at 298.15 K (Hartree): -439.704448
Free energy at 298.15 K (Hartree): -439.743595
Heat capacity at 298.15 K (cal/mol K): 24.911
Atomization energy at 0 K (kcal/mol): -1408.260717872
Atomization energy at 298.15 K (kcal/mol): -1414.7108828831
Atomization enthalpy at 298.15 K (kcal/mol): -1421.228818866
Atomization free energy at 298.15 K (kcal/mol): -1325.0316891661