Molecule SMILES: NC(=O)OC1C(O)C1O
Rotational constants A, B, C (GHz): 2.96389, 1.15668, 1.06183
Dipole moment mu (Debye): 3.5196
Isotropic polarizability alpha (Bohr^3): 61.12
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0484
HOMO-LUMO gap (Hartree): 0.2876
Electronic spatial extent r2 (Bohr^2): 1168.4462
Zero-point vibrational energy (Hartree): 0.122395
Internal energy at 0 K (Hartree): -512.163509
Internal energy at 298.15 K (Hartree): -512.154143
Enthalpy at 298.15 K (Hartree): -512.153199
Free energy at 298.15 K (Hartree): -512.198319
Heat capacity at 298.15 K (cal/mol K): 33.756
Atomization energy at 0 K (kcal/mol): -1526.310848497
Atomization energy at 298.15 K (kcal/mol): -1534.652953143
Atomization enthalpy at 298.15 K (kcal/mol): -1543.542873146
Atomization free energy at 298.15 K (kcal/mol): -1417.879803333