Molecule SMILES: CNc1cc(ccn1)F
Rotational constants A, B, C (GHz): 2.8943, 1.26807, 0.88734
Dipole moment mu (Debye): 1.9367
Isotropic polarizability alpha (Bohr^3): 77.2
HOMO energy (Hartree): -0.2082
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.2019
Electronic spatial extent r2 (Bohr^2): 1238.3075
Zero-point vibrational energy (Hartree): 0.125265
Internal energy at 0 K (Hartree): -442.097412
Internal energy at 298.15 K (Hartree): -442.089366
Enthalpy at 298.15 K (Hartree): -442.088422
Free energy at 298.15 K (Hartree): -442.130388
Heat capacity at 298.15 K (cal/mol K): 29.872
Atomization energy at 0 K (kcal/mol): -1649.355323253
Atomization energy at 298.15 K (kcal/mol): -1658.526994797
Atomization enthalpy at 298.15 K (kcal/mol): -1667.4169148
Atomization free energy at 298.15 K (kcal/mol): -1540.320614431