Molecule SMILES: CN=C1OC=NC(O)=N1
Rotational constants A, B, C (GHz): 4.11606, 1.21991, 0.94656
Dipole moment mu (Debye): 4.2889
Isotropic polarizability alpha (Bohr^3): 70.13
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0604
HOMO-LUMO gap (Hartree): 0.183
Electronic spatial extent r2 (Bohr^2): 1167.8384
Zero-point vibrational energy (Hartree): 0.101186
Internal energy at 0 K (Hartree): -470.042596
Internal energy at 298.15 K (Hartree): -470.034572
Enthalpy at 298.15 K (Hartree): -470.033628
Free energy at 298.15 K (Hartree): -470.076467
Heat capacity at 298.15 K (cal/mol K): 28.334
Atomization energy at 0 K (kcal/mol): -1426.580215618
Atomization energy at 298.15 K (kcal/mol): -1433.987331854
Atomization enthalpy at 298.15 K (kcal/mol): -1441.691259847
Atomization free energy at 298.15 K (kcal/mol): -1330.826734781