Molecule SMILES: C1C(=O)N(C=N1)C(=O)N
Rotational constants A, B, C (GHz): 2.87407, 1.54476, 1.04352
Dipole moment mu (Debye): 4.3357
Isotropic polarizability alpha (Bohr^3): 64.51
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 1068.2634
Zero-point vibrational energy (Hartree): 0.10198
Internal energy at 0 K (Hartree): -470.07925
Internal energy at 298.15 K (Hartree): -470.071425
Enthalpy at 298.15 K (Hartree): -470.070481
Free energy at 298.15 K (Hartree): -470.112185
Heat capacity at 298.15 K (cal/mol K): 28.526
Atomization energy at 0 K (kcal/mol): -1449.580930504
Atomization energy at 298.15 K (kcal/mol): -1457.112921031
Atomization enthalpy at 298.15 K (kcal/mol): -1464.816849024
Atomization free energy at 298.15 K (kcal/mol): -1353.240101243