Molecule SMILES: OC1=NC(=N)N=C(F)N1
Rotational constants A, B, C (GHz): 2.04647, 1.93333, 0.99415
Dipole moment mu (Debye): 5.178
Isotropic polarizability alpha (Bohr^3): 60.56
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1050.4418
Zero-point vibrational energy (Hartree): 0.078982
Internal energy at 0 K (Hartree): -510.141105
Internal energy at 298.15 K (Hartree): -510.133991
Enthalpy at 298.15 K (Hartree): -510.133047
Free energy at 298.15 K (Hartree): -510.173117
Heat capacity at 298.15 K (cal/mol K): 26.466
Atomization energy at 0 K (kcal/mol): -1243.231498453
Atomization energy at 298.15 K (kcal/mol): -1249.431914882
Atomization enthalpy at 298.15 K (kcal/mol): -1255.949850865
Atomization free energy at 298.15 K (kcal/mol): -1159.461556989