Molecule SMILES: COC(=N)C(CO)C=O
Rotational constants A, B, C (GHz): 2.5175, 0.97985, 0.8428
Dipole moment mu (Debye): 2.3767
Isotropic polarizability alpha (Bohr^3): 70.79
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0351
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1427.0161
Zero-point vibrational energy (Hartree): 0.144741
Internal energy at 0 K (Hartree): -476.222109
Internal energy at 298.15 K (Hartree): -476.211706
Enthalpy at 298.15 K (Hartree): -476.210761
Free energy at 298.15 K (Hartree): -476.258958
Heat capacity at 298.15 K (cal/mol K): 35.309
Atomization energy at 0 K (kcal/mol): -1699.416108746
Atomization energy at 298.15 K (kcal/mol): -1708.885219556
Atomization enthalpy at 298.15 K (kcal/mol): -1718.96050406
Atomization free energy at 298.15 K (kcal/mol): -1579.1496163331