Molecule SMILES: CNC(=O)C(O)COC
Rotational constants A, B, C (GHz): 1.95333, 1.2228, 0.78926
Dipole moment mu (Debye): 4.2296
Isotropic polarizability alpha (Bohr^3): 73.65
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 1467.8178
Zero-point vibrational energy (Hartree): 0.169151
Internal energy at 0 K (Hartree): -477.444854
Internal energy at 298.15 K (Hartree): -477.434177
Enthalpy at 298.15 K (Hartree): -477.433233
Free energy at 298.15 K (Hartree): -477.481522
Heat capacity at 298.15 K (cal/mol K): 36.844
Atomization energy at 0 K (kcal/mol): -1838.8479810371
Atomization energy at 298.15 K (kcal/mol): -1849.922259869
Atomization enthalpy at 298.15 K (kcal/mol): -1861.184163892
Atomization free energy at 298.15 K (kcal/mol): -1705.096947723