Molecule SMILES: CC12OC1C(=O)C1OC21
Rotational constants A, B, C (GHz): 2.80727, 1.68895, 1.31273
Dipole moment mu (Debye): 3.8878
Isotropic polarizability alpha (Bohr^3): 64.7
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0554
HOMO-LUMO gap (Hartree): 0.1909
Electronic spatial extent r2 (Bohr^2): 969.5353
Zero-point vibrational energy (Hartree): 0.111201
Internal energy at 0 K (Hartree): -457.732541
Internal energy at 298.15 K (Hartree): -457.725143
Enthalpy at 298.15 K (Hartree): -457.724199
Free energy at 298.15 K (Hartree): -457.764304
Heat capacity at 298.15 K (cal/mol K): 28.307
Atomization energy at 0 K (kcal/mol): -1541.4971938061
Atomization energy at 298.15 K (kcal/mol): -1550.186938438
Atomization enthalpy at 298.15 K (kcal/mol): -1558.483862436
Atomization free energy at 298.15 K (kcal/mol): -1438.403740196