Molecule SMILES: OC1=CC(F)=NC(=N)N1
Rotational constants A, B, C (GHz): 2.05775, 1.81765, 0.96513
Dipole moment mu (Debye): 5.1898
Isotropic polarizability alpha (Bohr^3): 65.8
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.1851
Electronic spatial extent r2 (Bohr^2): 1089.7924
Zero-point vibrational energy (Hartree): 0.090565
Internal energy at 0 K (Hartree): -494.085871
Internal energy at 298.15 K (Hartree): -494.078689
Enthalpy at 298.15 K (Hartree): -494.077745
Free energy at 298.15 K (Hartree): -494.11764
Heat capacity at 298.15 K (cal/mol K): 27.599
Atomization energy at 0 K (kcal/mol): -1357.175837691
Atomization energy at 298.15 K (kcal/mol): -1364.2227637611
Atomization enthalpy at 298.15 K (kcal/mol): -1371.3336957491
Atomization free energy at 298.15 K (kcal/mol): -1266.876037573