Molecule SMILES: OC1=COC(=N)C(O)=N1
Rotational constants A, B, C (GHz): 3.09837, 1.4927, 1.00738
Dipole moment mu (Debye): 2.1783
Isotropic polarizability alpha (Bohr^3): 67.59
HOMO energy (Hartree): -0.2049
LUMO energy (Hartree): -0.057
HOMO-LUMO gap (Hartree): 0.148
Electronic spatial extent r2 (Bohr^2): 1068.0156
Zero-point vibrational energy (Hartree): 0.089788
Internal energy at 0 K (Hartree): -489.909476
Internal energy at 298.15 K (Hartree): -489.902065
Enthalpy at 298.15 K (Hartree): -489.901121
Free energy at 298.15 K (Hartree): -489.941393
Heat capacity at 298.15 K (cal/mol K): 28.354
Atomization energy at 0 K (kcal/mol): -1355.3171560331
Atomization energy at 298.15 K (kcal/mol): -1362.220382542
Atomization enthalpy at 298.15 K (kcal/mol): -1369.33131453
Atomization free energy at 298.15 K (kcal/mol): -1265.075086743