Molecule SMILES: OC1CC2OC(=O)OC12
Rotational constants A, B, C (GHz): 3.16904, 1.4846, 1.21989
Dipole moment mu (Debye): 4.0838
Isotropic polarizability alpha (Bohr^3): 60.2
HOMO energy (Hartree): -0.2787
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.3069
Electronic spatial extent r2 (Bohr^2): 998.0291
Zero-point vibrational energy (Hartree): 0.113731
Internal energy at 0 K (Hartree): -494.934605
Internal energy at 298.15 K (Hartree): -494.927533
Enthalpy at 298.15 K (Hartree): -494.926589
Free energy at 298.15 K (Hartree): -494.966544
Heat capacity at 298.15 K (cal/mol K): 27.04
Atomization energy at 0 K (kcal/mol): -1531.6183196191
Atomization energy at 298.15 K (kcal/mol): -1540.512004676
Atomization enthalpy at 298.15 K (kcal/mol): -1548.808928674
Atomization free energy at 298.15 K (kcal/mol): -1428.379283921