Molecule SMILES: CC1=NOC(=N)C(O)=N1
Rotational constants A, B, C (GHz): 3.10585, 1.48734, 1.01202
Dipole moment mu (Debye): 2.6781
Isotropic polarizability alpha (Bohr^3): 70.48
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0713
HOMO-LUMO gap (Hartree): 0.1773
Electronic spatial extent r2 (Bohr^2): 1101.9121
Zero-point vibrational energy (Hartree): 0.100677
Internal energy at 0 K (Hartree): -470.000557
Internal energy at 298.15 K (Hartree): -469.992763
Enthalpy at 298.15 K (Hartree): -469.991819
Free energy at 298.15 K (Hartree): -470.033144
Heat capacity at 298.15 K (cal/mol K): 28.906
Atomization energy at 0 K (kcal/mol): -1400.2003647671
Atomization energy at 298.15 K (kcal/mol): -1407.7518080731
Atomization enthalpy at 298.15 K (kcal/mol): -1415.4557360661
Atomization free energy at 298.15 K (kcal/mol): -1303.641162374