Molecule SMILES: CN=C1NN=NC(F)=N1
Rotational constants A, B, C (GHz): 3.10623, 1.35455, 0.94875
Dipole moment mu (Debye): 1.7559
Isotropic polarizability alpha (Bohr^3): 66.84
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0977
HOMO-LUMO gap (Hartree): 0.1539
Electronic spatial extent r2 (Bohr^2): 1132.1022
Zero-point vibrational energy (Hartree): 0.089267
Internal energy at 0 K (Hartree): -490.185821
Internal energy at 298.15 K (Hartree): -490.178195
Enthalpy at 298.15 K (Hartree): -490.177251
Free energy at 298.15 K (Hartree): -490.218685
Heat capacity at 298.15 K (cal/mol K): 26.896
Atomization energy at 0 K (kcal/mol): -1259.020252402
Atomization energy at 298.15 K (kcal/mol): -1265.787936967
Atomization enthalpy at 298.15 K (kcal/mol): -1272.898868955
Atomization free energy at 298.15 K (kcal/mol): -1169.047384473