Molecule SMILES: NC1=NC(=N)OC(F)=N1
Rotational constants A, B, C (GHz): 2.10668, 1.57741, 0.90912
Dipole moment mu (Debye): 3.7481
Isotropic polarizability alpha (Bohr^3): 64.83
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): -0.0458
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1141.8947
Zero-point vibrational energy (Hartree): 0.07521
Internal energy at 0 K (Hartree): -510.148988
Internal energy at 298.15 K (Hartree): -510.140216
Enthalpy at 298.15 K (Hartree): -510.139272
Free energy at 298.15 K (Hartree): -510.183507
Heat capacity at 298.15 K (cal/mol K): 30.378
Atomization energy at 0 K (kcal/mol): -1248.1781519
Atomization energy at 298.15 K (kcal/mol): -1253.338158407
Atomization enthalpy at 298.15 K (kcal/mol): -1259.85609439
Atomization free energy at 298.15 K (kcal/mol): -1165.981375499