Molecule SMILES: NC1=C(F)C(=N)OC=N1
Rotational constants A, B, C (GHz): 2.41758, 1.89887, 1.06416
Dipole moment mu (Debye): 3.3733
Isotropic polarizability alpha (Bohr^3): 68.22
HOMO energy (Hartree): -0.2081
LUMO energy (Hartree): -0.0407
HOMO-LUMO gap (Hartree): 0.1674
Electronic spatial extent r2 (Bohr^2): 1014.6564
Zero-point vibrational energy (Hartree): 0.089801
Internal energy at 0 K (Hartree): -494.059967
Internal energy at 298.15 K (Hartree): -494.052493
Enthalpy at 298.15 K (Hartree): -494.051549
Free energy at 298.15 K (Hartree): -494.091856
Heat capacity at 298.15 K (cal/mol K): 28.346
Atomization energy at 0 K (kcal/mol): -1340.920844555
Atomization energy at 298.15 K (kcal/mol): -1347.7845379971
Atomization enthalpy at 298.15 K (kcal/mol): -1354.895469985
Atomization free energy at 298.15 K (kcal/mol): -1250.696345517