Molecule SMILES: CC1=NC(F)=CC(=N)N1
Rotational constants A, B, C (GHz): 1.96481, 1.83035, 0.95323
Dipole moment mu (Debye): 2.1172
Isotropic polarizability alpha (Bohr^3): 73.4
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): -0.0381
HOMO-LUMO gap (Hartree): 0.1784
Electronic spatial extent r2 (Bohr^2): 1150.6276
Zero-point vibrational energy (Hartree): 0.113668
Internal energy at 0 K (Hartree): -458.154933
Internal energy at 298.15 K (Hartree): -458.14714
Enthalpy at 298.15 K (Hartree): -458.146195
Free energy at 298.15 K (Hartree): -458.187697
Heat capacity at 298.15 K (cal/mol K): 29.03
Atomization energy at 0 K (kcal/mol): -1536.8460970981
Atomization energy at 298.15 K (kcal/mol): -1545.287348166
Atomization enthalpy at 298.15 K (kcal/mol): -1553.583644655
Atomization free energy at 298.15 K (kcal/mol): -1434.055730335