Molecule SMILES: NC(=O)C(O)(CO)C=O
Rotational constants A, B, C (GHz): 2.38247, 1.34635, 1.14687
Dipole moment mu (Debye): 3.0794
Isotropic polarizability alpha (Bohr^3): 61.64
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): -0.0432
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1109.4167
Zero-point vibrational energy (Hartree): 0.122181
Internal energy at 0 K (Hartree): -512.1943
Internal energy at 298.15 K (Hartree): -512.184759
Enthalpy at 298.15 K (Hartree): -512.183815
Free energy at 298.15 K (Hartree): -512.228808
Heat capacity at 298.15 K (cal/mol K): 34.412
Atomization energy at 0 K (kcal/mol): -1545.6324781161
Atomization energy at 298.15 K (kcal/mol): -1553.864768687
Atomization enthalpy at 298.15 K (kcal/mol): -1562.75468869
Atomization free energy at 298.15 K (kcal/mol): -1437.011925234