Molecule SMILES: NC1=NC(=N)C(F)=NO1
Rotational constants A, B, C (GHz): 3.28403, 1.46476, 1.01321
Dipole moment mu (Debye): 5.0621
Isotropic polarizability alpha (Bohr^3): 62.58
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0533
HOMO-LUMO gap (Hartree): 0.201
Electronic spatial extent r2 (Bohr^2): 1042.0064
Zero-point vibrational energy (Hartree): 0.077503
Internal energy at 0 K (Hartree): -510.076134
Internal energy at 298.15 K (Hartree): -510.068689
Enthalpy at 298.15 K (Hartree): -510.067745
Free energy at 298.15 K (Hartree): -510.108266
Heat capacity at 298.15 K (cal/mol K): 27.585
Atomization energy at 0 K (kcal/mol): -1202.461611214
Atomization energy at 298.15 K (kcal/mol): -1208.454322164
Atomization enthalpy at 298.15 K (kcal/mol): -1214.972258147
Atomization free energy at 298.15 K (kcal/mol): -1118.76697083