Molecule SMILES: NC(=O)C12OC3C1OC23
Rotational constants A, B, C (GHz): 3.26802, 1.59236, 1.21301
Dipole moment mu (Debye): 3.5551
Isotropic polarizability alpha (Bohr^3): 61.83
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 970.3807
Zero-point vibrational energy (Hartree): 0.099137
Internal energy at 0 K (Hartree): -473.727949
Internal energy at 298.15 K (Hartree): -473.720424
Enthalpy at 298.15 K (Hartree): -473.71948
Free energy at 298.15 K (Hartree): -473.76084
Heat capacity at 298.15 K (cal/mol K): 28.205
Atomization energy at 0 K (kcal/mol): -1390.0115011341
Atomization energy at 298.15 K (kcal/mol): -1397.73237187
Atomization enthalpy at 298.15 K (kcal/mol): -1405.436299863
Atomization free energy at 298.15 K (kcal/mol): -1294.003251643