Molecule SMILES: CN=c1ccnc(o1)F
Rotational constants A, B, C (GHz): 2.84885, 1.44227, 0.96325
Dipole moment mu (Debye): 0.5329
Isotropic polarizability alpha (Bohr^3): 70.51
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0532
HOMO-LUMO gap (Hartree): 0.1838
Electronic spatial extent r2 (Bohr^2): 1132.5279
Zero-point vibrational energy (Hartree): 0.100323
Internal energy at 0 K (Hartree): -478.003973
Internal energy at 298.15 K (Hartree): -477.996114
Enthalpy at 298.15 K (Hartree): -477.99517
Free energy at 298.15 K (Hartree): -478.037507
Heat capacity at 298.15 K (cal/mol K): 27.84
Atomization energy at 0 K (kcal/mol): -1454.388276953
Atomization energy at 298.15 K (kcal/mol): -1461.899559683
Atomization enthalpy at 298.15 K (kcal/mol): -1469.603487676
Atomization free energy at 298.15 K (kcal/mol): -1358.818656253