Molecule SMILES: C1C(=O)NC(=N1)C=O
Rotational constants A, B, C (GHz): 6.57421, 1.31737, 1.10494
Dipole moment mu (Debye): 2.0775
Isotropic polarizability alpha (Bohr^3): 57.91
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): -0.0942
HOMO-LUMO gap (Hartree): 0.1685
Electronic spatial extent r2 (Bohr^2): 968.427
Zero-point vibrational energy (Hartree): 0.083617
Internal energy at 0 K (Hartree): -414.706037
Internal energy at 298.15 K (Hartree): -414.6991
Enthalpy at 298.15 K (Hartree): -414.698156
Free energy at 298.15 K (Hartree): -414.737642
Heat capacity at 298.15 K (cal/mol K): 24.385
Atomization energy at 0 K (kcal/mol): -1268.181256293
Atomization energy at 298.15 K (kcal/mol): -1274.4933693241
Atomization enthalpy at 298.15 K (kcal/mol): -1281.011932816
Atomization free energy at 298.15 K (kcal/mol): -1187.126546272