Molecule SMILES: C(=O)C(=N)N(C=N)C=O
Rotational constants A, B, C (GHz): 2.85636, 1.26178, 0.90855
Dipole moment mu (Debye): 3.2341
Isotropic polarizability alpha (Bohr^3): 68.51
HOMO energy (Hartree): -0.2726
LUMO energy (Hartree): -0.0866
HOMO-LUMO gap (Hartree): 0.186
Electronic spatial extent r2 (Bohr^2): 1198.6204
Zero-point vibrational energy (Hartree): 0.099897
Internal energy at 0 K (Hartree): -470.028947
Internal energy at 298.15 K (Hartree): -470.020222
Enthalpy at 298.15 K (Hartree): -470.019278
Free energy at 298.15 K (Hartree): -470.063192
Heat capacity at 298.15 K (cal/mol K): 29.981
Atomization energy at 0 K (kcal/mol): -1418.015345277
Atomization energy at 298.15 K (kcal/mol): -1424.982577704
Atomization enthalpy at 298.15 K (kcal/mol): -1432.686505697
Atomization free energy at 298.15 K (kcal/mol): -1322.496552806