Molecule SMILES: NC1=C(F)OC=CC1=N
Rotational constants A, B, C (GHz): 2.39322, 1.8502, 1.04476
Dipole moment mu (Debye): 2.1351
Isotropic polarizability alpha (Bohr^3): 70.64
HOMO energy (Hartree): -0.1984
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.1729
Electronic spatial extent r2 (Bohr^2): 1039.6331
Zero-point vibrational energy (Hartree): 0.102057
Internal energy at 0 K (Hartree): -477.992298
Internal energy at 298.15 K (Hartree): -477.98487
Enthalpy at 298.15 K (Hartree): -477.983926
Free energy at 298.15 K (Hartree): -478.024011
Heat capacity at 298.15 K (cal/mol K): 28.831
Atomization energy at 0 K (kcal/mol): -1447.062109378
Atomization energy at 298.15 K (kcal/mol): -1454.843848487
Atomization enthalpy at 298.15 K (kcal/mol): -1462.54777648
Atomization free energy at 298.15 K (kcal/mol): -1350.349794789