Molecule SMILES: COC(CO)C(=O)OC
Rotational constants A, B, C (GHz): 2.25036, 1.14267, 0.82699
Dipole moment mu (Debye): 1.9617
Isotropic polarizability alpha (Bohr^3): 69.38
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 1416.2346
Zero-point vibrational energy (Hartree): 0.156327
Internal energy at 0 K (Hartree): -497.31154
Internal energy at 298.15 K (Hartree): -497.300869
Enthalpy at 298.15 K (Hartree): -497.299925
Free energy at 298.15 K (Hartree): -497.348207
Heat capacity at 298.15 K (cal/mol K): 36.234
Atomization energy at 0 K (kcal/mol): -1767.4631847061
Atomization energy at 298.15 K (kcal/mol): -1777.652675848
Atomization enthalpy at 298.15 K (kcal/mol): -1788.321583866
Atomization free energy at 298.15 K (kcal/mol): -1640.449088016