Molecule SMILES: C(C(CO)COC=O)O
Rotational constants A, B, C (GHz): 3.36915, 0.81789, 0.6978
Dipole moment mu (Debye): 3.6718
Isotropic polarizability alpha (Bohr^3): 69.23
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 1571.0044
Zero-point vibrational energy (Hartree): 0.156822
Internal energy at 0 K (Hartree): -497.303281
Internal energy at 298.15 K (Hartree): -497.292868
Enthalpy at 298.15 K (Hartree): -497.291924
Free energy at 298.15 K (Hartree): -497.339625
Heat capacity at 298.15 K (cal/mol K): 36.068
Atomization energy at 0 K (kcal/mol): -1762.2805878751
Atomization energy at 298.15 K (kcal/mol): -1772.631976339
Atomization enthalpy at 298.15 K (kcal/mol): -1783.300884357
Atomization free energy at 298.15 K (kcal/mol): -1635.063805778