Molecule SMILES: CC1=CC(F)=NC(=N)N1
Rotational constants A, B, C (GHz): 2.02879, 1.77696, 0.95289
Dipole moment mu (Debye): 4.9521
Isotropic polarizability alpha (Bohr^3): 73.49
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): -0.043
HOMO-LUMO gap (Hartree): 0.1706
Electronic spatial extent r2 (Bohr^2): 1151.6316
Zero-point vibrational energy (Hartree): 0.11361
Internal energy at 0 K (Hartree): -458.154502
Internal energy at 298.15 K (Hartree): -458.146704
Enthalpy at 298.15 K (Hartree): -458.14576
Free energy at 298.15 K (Hartree): -458.187098
Heat capacity at 298.15 K (cal/mol K): 29.191
Atomization energy at 0 K (kcal/mol): -1536.575640719
Atomization energy at 298.15 K (kcal/mol): -1545.0137542421
Atomization enthalpy at 298.15 K (kcal/mol): -1553.3106782401
Atomization free energy at 298.15 K (kcal/mol): -1433.679852444