Molecule SMILES: NC(=O)C1NC(=O)C1O
Rotational constants A, B, C (GHz): 2.69867, 1.38372, 1.05721
Dipole moment mu (Debye): 2.667
Isotropic polarizability alpha (Bohr^3): 61.85
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.001
HOMO-LUMO gap (Hartree): 0.2532
Electronic spatial extent r2 (Bohr^2): 1100.1266
Zero-point vibrational energy (Hartree): 0.112571
Internal energy at 0 K (Hartree): -491.125619
Internal energy at 298.15 K (Hartree): -491.116932
Enthalpy at 298.15 K (Hartree): -491.115987
Free energy at 298.15 K (Hartree): -491.159604
Heat capacity at 298.15 K (cal/mol K): 31.455
Atomization energy at 0 K (kcal/mol): -1490.606213906
Atomization energy at 298.15 K (kcal/mol): -1498.4858444191
Atomization enthalpy at 298.15 K (kcal/mol): -1506.7821409081
Atomization free energy at 298.15 K (kcal/mol): -1388.290871456