Molecule SMILES: OC1=CC=C(F)NC1=N
Rotational constants A, B, C (GHz): 3.17765, 1.34839, 0.94668
Dipole moment mu (Debye): 2.7302
Isotropic polarizability alpha (Bohr^3): 71.36
HOMO energy (Hartree): -0.187
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.1696
Electronic spatial extent r2 (Bohr^2): 1117.9703
Zero-point vibrational energy (Hartree): 0.101534
Internal energy at 0 K (Hartree): -478.002742
Internal energy at 298.15 K (Hartree): -477.995282
Enthalpy at 298.15 K (Hartree): -477.994338
Free energy at 298.15 K (Hartree): -478.034548
Heat capacity at 298.15 K (cal/mol K): 29.194
Atomization energy at 0 K (kcal/mol): -1453.6158133741
Atomization energy at 298.15 K (kcal/mol): -1461.377472195
Atomization enthalpy at 298.15 K (kcal/mol): -1469.0814001881
Atomization free energy at 298.15 K (kcal/mol): -1356.9618571221