Molecule SMILES: OC1=CC(F)=CC(=N)N1
Rotational constants A, B, C (GHz): 1.99383, 1.75345, 0.93297
Dipole moment mu (Debye): 3.5347
Isotropic polarizability alpha (Bohr^3): 70.72
HOMO energy (Hartree): -0.193
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.1767
Electronic spatial extent r2 (Bohr^2): 1134.6772
Zero-point vibrational energy (Hartree): 0.101817
Internal energy at 0 K (Hartree): -478.019598
Internal energy at 298.15 K (Hartree): -478.012181
Enthalpy at 298.15 K (Hartree): -478.011237
Free energy at 298.15 K (Hartree): -478.051408
Heat capacity at 298.15 K (cal/mol K): 29.051
Atomization energy at 0 K (kcal/mol): -1464.193105078
Atomization energy at 298.15 K (kcal/mol): -1471.9817467861
Atomization enthalpy at 298.15 K (kcal/mol): -1479.6856747791
Atomization free energy at 298.15 K (kcal/mol): -1367.541658862