Molecule SMILES: CC1=NC=C(F)OC1=N
Rotational constants A, B, C (GHz): 3.21075, 1.40184, 0.98165
Dipole moment mu (Debye): 0.8031
Isotropic polarizability alpha (Bohr^3): 70.82
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.0634
HOMO-LUMO gap (Hartree): 0.1667
Electronic spatial extent r2 (Bohr^2): 1106.819
Zero-point vibrational energy (Hartree): 0.100052
Internal energy at 0 K (Hartree): -477.998247
Internal energy at 298.15 K (Hartree): -477.990606
Enthalpy at 298.15 K (Hartree): -477.989662
Free energy at 298.15 K (Hartree): -478.030603
Heat capacity at 298.15 K (cal/mol K): 28.434
Atomization energy at 0 K (kcal/mol): -1450.795160419
Atomization energy at 298.15 K (kcal/mol): -1458.4432401111
Atomization enthalpy at 298.15 K (kcal/mol): -1466.1471681041
Atomization free energy at 298.15 K (kcal/mol): -1354.486334117