Molecule SMILES: CC1(O)COC(=O)C1O
Rotational constants A, B, C (GHz): 2.45315, 1.57401, 1.21463
Dipole moment mu (Debye): 2.632
Isotropic polarizability alpha (Bohr^3): 63.54
HOMO energy (Hartree): -0.2722
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 1045.9779
Zero-point vibrational energy (Hartree): 0.134644
Internal energy at 0 K (Hartree): -496.14134
Internal energy at 298.15 K (Hartree): -496.132585
Enthalpy at 298.15 K (Hartree): -496.131641
Free energy at 298.15 K (Hartree): -496.17433
Heat capacity at 298.15 K (cal/mol K): 33.09
Atomization energy at 0 K (kcal/mol): -1661.0037728201
Atomization energy at 298.15 K (kcal/mol): -1670.618465718
Atomization enthalpy at 298.15 K (kcal/mol): -1680.1013817261
Atomization free energy at 298.15 K (kcal/mol): -1545.053287309