Molecule SMILES: c1cnc(cc1N)F
Rotational constants A, B, C (GHz): 3.9559, 1.82196, 1.24838
Dipole moment mu (Debye): 4.7609
Isotropic polarizability alpha (Bohr^3): 63.5
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 878.7994
Zero-point vibrational energy (Hartree): 0.097535
Internal energy at 0 K (Hartree): -402.81654
Internal energy at 298.15 K (Hartree): -402.810182
Enthalpy at 298.15 K (Hartree): -402.809238
Free energy at 298.15 K (Hartree): -402.846848
Heat capacity at 298.15 K (cal/mol K): 24.888
Atomization energy at 0 K (kcal/mol): -1377.296286267
Atomization energy at 298.15 K (kcal/mol): -1384.860907262
Atomization enthalpy at 298.15 K (kcal/mol): -1391.972466759
Atomization free energy at 298.15 K (kcal/mol): -1289.08546361