Molecule SMILES: NC1=C(F)N=COC1=N
Rotational constants A, B, C (GHz): 2.45661, 1.87271, 1.06371
Dipole moment mu (Debye): 1.1697
Isotropic polarizability alpha (Bohr^3): 68
HOMO energy (Hartree): -0.2053
LUMO energy (Hartree): -0.0433
HOMO-LUMO gap (Hartree): 0.1619
Electronic spatial extent r2 (Bohr^2): 1007.5674
Zero-point vibrational energy (Hartree): 0.09001
Internal energy at 0 K (Hartree): -494.064654
Internal energy at 298.15 K (Hartree): -494.057333
Enthalpy at 298.15 K (Hartree): -494.056388
Free energy at 298.15 K (Hartree): -494.096348
Heat capacity at 298.15 K (cal/mol K): 28.029
Atomization energy at 0 K (kcal/mol): -1343.861979238
Atomization energy at 298.15 K (kcal/mol): -1350.8216815571
Atomization enthalpy at 298.15 K (kcal/mol): -1357.9319860361
Atomization free energy at 298.15 K (kcal/mol): -1253.515115945