Molecule SMILES: CC(CNC(N)=O)C=O
Rotational constants A, B, C (GHz): 3.32522, 0.80068, 0.71871
Dipole moment mu (Debye): 5.9771
Isotropic polarizability alpha (Bohr^3): 73.61
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1582.9548
Zero-point vibrational energy (Hartree): 0.157388
Internal energy at 0 K (Hartree): -456.394433
Internal energy at 298.15 K (Hartree): -456.383847
Enthalpy at 298.15 K (Hartree): -456.382902
Free energy at 298.15 K (Hartree): -456.431736
Heat capacity at 298.15 K (cal/mol K): 36.856
Atomization energy at 0 K (kcal/mol): -1795.280031167
Atomization energy at 298.15 K (kcal/mol): -1805.522860574
Atomization enthalpy at 298.15 K (kcal/mol): -1816.191141083
Atomization free energy at 298.15 K (kcal/mol): -1668.560863707