Molecule SMILES: NC1=NOC(F)=NC1=N
Rotational constants A, B, C (GHz): 3.35827, 1.44726, 1.0116
Dipole moment mu (Debye): 1.9346
Isotropic polarizability alpha (Bohr^3): 61.36
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0518
HOMO-LUMO gap (Hartree): 0.1988
Electronic spatial extent r2 (Bohr^2): 1037.2257
Zero-point vibrational energy (Hartree): 0.077631
Internal energy at 0 K (Hartree): -510.08355
Internal energy at 298.15 K (Hartree): -510.076126
Enthalpy at 298.15 K (Hartree): -510.075182
Free energy at 298.15 K (Hartree): -510.11571
Heat capacity at 298.15 K (cal/mol K): 27.359
Atomization energy at 0 K (kcal/mol): -1207.115217958
Atomization energy at 298.15 K (kcal/mol): -1213.121106597
Atomization enthalpy at 298.15 K (kcal/mol): -1219.63904258
Atomization free energy at 298.15 K (kcal/mol): -1123.438147826