Molecule SMILES: OCCC(O)(CO)C=O
Rotational constants A, B, C (GHz): 2.78943, 0.91864, 0.82594
Dipole moment mu (Debye): 1.164
Isotropic polarizability alpha (Bohr^3): 68.36
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0429
HOMO-LUMO gap (Hartree): 0.2074
Electronic spatial extent r2 (Bohr^2): 1434.7028
Zero-point vibrational energy (Hartree): 0.156468
Internal energy at 0 K (Hartree): -497.293571
Internal energy at 298.15 K (Hartree): -497.28325
Enthalpy at 298.15 K (Hartree): -497.282305
Free energy at 298.15 K (Hartree): -497.329278
Heat capacity at 298.15 K (cal/mol K): 36.917
Atomization energy at 0 K (kcal/mol): -1756.1874754851
Atomization energy at 298.15 K (kcal/mol): -1766.596594777
Atomization enthalpy at 298.15 K (kcal/mol): -1777.2648752861
Atomization free energy at 298.15 K (kcal/mol): -1628.570970155