Molecule SMILES: NC1=CC=C(F)OC1=N
Rotational constants A, B, C (GHz): 3.24914, 1.38431, 0.97159
Dipole moment mu (Debye): 2.1776
Isotropic polarizability alpha (Bohr^3): 72.32
HOMO energy (Hartree): -0.189
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.1588
Electronic spatial extent r2 (Bohr^2): 1102.4589
Zero-point vibrational energy (Hartree): 0.101506
Internal energy at 0 K (Hartree): -478.005386
Internal energy at 298.15 K (Hartree): -477.997939
Enthalpy at 298.15 K (Hartree): -477.996994
Free energy at 298.15 K (Hartree): -478.037171
Heat capacity at 298.15 K (cal/mol K): 29.095
Atomization energy at 0 K (kcal/mol): -1455.27494717
Atomization energy at 298.15 K (kcal/mol): -1463.044763608
Atomization enthalpy at 298.15 K (kcal/mol): -1470.748064092
Atomization free energy at 298.15 K (kcal/mol): -1358.607813229