Molecule SMILES: CNc1cnc(nc1)F
Rotational constants A, B, C (GHz): 5.13879, 1.00101, 0.84394
Dipole moment mu (Debye): 5.3988
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): -0.0441
HOMO-LUMO gap (Hartree): 0.1745
Electronic spatial extent r2 (Bohr^2): 1277.9429
Zero-point vibrational energy (Hartree): 0.113827
Internal energy at 0 K (Hartree): -458.143059
Internal energy at 298.15 K (Hartree): -458.135321
Enthalpy at 298.15 K (Hartree): -458.134377
Free energy at 298.15 K (Hartree): -458.175583
Heat capacity at 298.15 K (cal/mol K): 28.545
Atomization energy at 0 K (kcal/mol): -1529.395055232
Atomization energy at 298.15 K (kcal/mol): -1537.870819295
Atomization enthalpy at 298.15 K (kcal/mol): -1546.167743293
Atomization free energy at 298.15 K (kcal/mol): -1426.454086309