Molecule SMILES: OC1=C(F)C=NC(=N)N1
Rotational constants A, B, C (GHz): 3.18342, 1.41907, 0.98153
Dipole moment mu (Debye): 3.9993
Isotropic polarizability alpha (Bohr^3): 66.96
HOMO energy (Hartree): -0.2042
LUMO energy (Hartree): -0.0466
HOMO-LUMO gap (Hartree): 0.1576
Electronic spatial extent r2 (Bohr^2): 1077.1827
Zero-point vibrational energy (Hartree): 0.090288
Internal energy at 0 K (Hartree): -494.062059
Internal energy at 298.15 K (Hartree): -494.054756
Enthalpy at 298.15 K (Hartree): -494.053812
Free energy at 298.15 K (Hartree): -494.093966
Heat capacity at 298.15 K (cal/mol K): 27.717
Atomization energy at 0 K (kcal/mol): -1342.233593383
Atomization energy at 298.15 K (kcal/mol): -1349.204590864
Atomization enthalpy at 298.15 K (kcal/mol): -1356.315522852
Atomization free energy at 298.15 K (kcal/mol): -1252.0203895071