Molecule SMILES: NC1=C(F)C(=N)N=CO1
Rotational constants A, B, C (GHz): 2.41833, 1.89715, 1.06436
Dipole moment mu (Debye): 5.0131
Isotropic polarizability alpha (Bohr^3): 67.35
HOMO energy (Hartree): -0.2141
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.1832
Electronic spatial extent r2 (Bohr^2): 1014.8455
Zero-point vibrational energy (Hartree): 0.090066
Internal energy at 0 K (Hartree): -494.048374
Internal energy at 298.15 K (Hartree): -494.040895
Enthalpy at 298.15 K (Hartree): -494.039951
Free energy at 298.15 K (Hartree): -494.080354
Heat capacity at 298.15 K (cal/mol K): 28.076
Atomization energy at 0 K (kcal/mol): -1333.646132718
Atomization energy at 298.15 K (kcal/mol): -1340.506688615
Atomization enthalpy at 298.15 K (kcal/mol): -1347.617620603
Atomization free energy at 298.15 K (kcal/mol): -1243.478736999