Molecule SMILES: NC1=C(F)N=CC(=N)O1
Rotational constants A, B, C (GHz): 3.11258, 1.47254, 1.00038
Dipole moment mu (Debye): 4.2163
Isotropic polarizability alpha (Bohr^3): 71.41
HOMO energy (Hartree): -0.2023
LUMO energy (Hartree): -0.0625
HOMO-LUMO gap (Hartree): 0.1397
Electronic spatial extent r2 (Bohr^2): 1065.8567
Zero-point vibrational energy (Hartree): 0.088903
Internal energy at 0 K (Hartree): -494.047281
Internal energy at 298.15 K (Hartree): -494.039758
Enthalpy at 298.15 K (Hartree): -494.038814
Free energy at 298.15 K (Hartree): -494.079263
Heat capacity at 298.15 K (cal/mol K): 28.624
Atomization energy at 0 K (kcal/mol): -1332.960265381
Atomization energy at 298.15 K (kcal/mol): -1339.793210882
Atomization enthalpy at 298.15 K (kcal/mol): -1346.90414287
Atomization free energy at 298.15 K (kcal/mol): -1242.79412468