Molecule SMILES: OC1C2OCC(=O)OC12
Rotational constants A, B, C (GHz): 3.05832, 1.47998, 1.29493
Dipole moment mu (Debye): 4.0208
Isotropic polarizability alpha (Bohr^3): 61.07
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0051
HOMO-LUMO gap (Hartree): 0.244
Electronic spatial extent r2 (Bohr^2): 983.0792
Zero-point vibrational energy (Hartree): 0.112718
Internal energy at 0 K (Hartree): -494.890984
Internal energy at 298.15 K (Hartree): -494.883552
Enthalpy at 298.15 K (Hartree): -494.882608
Free energy at 298.15 K (Hartree): -494.923228
Heat capacity at 298.15 K (cal/mol K): 28.107
Atomization energy at 0 K (kcal/mol): -1504.2457495301
Atomization energy at 298.15 K (kcal/mol): -1512.913531347
Atomization enthalpy at 298.15 K (kcal/mol): -1521.210455345
Atomization free energy at 298.15 K (kcal/mol): -1401.1981040771