Molecule SMILES: CC1(O)C2OC(=O)C12
Rotational constants A, B, C (GHz): 4.3613, 1.61997, 1.53683
Dipole moment mu (Debye): 3.868
Isotropic polarizability alpha (Bohr^3): 58.1
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 843.1418
Zero-point vibrational energy (Hartree): 0.105377
Internal energy at 0 K (Hartree): -419.668053
Internal energy at 298.15 K (Hartree): -419.660811
Enthalpy at 298.15 K (Hartree): -419.659866
Free energy at 298.15 K (Hartree): -419.699205
Heat capacity at 298.15 K (cal/mol K): 27.422
Atomization energy at 0 K (kcal/mol): -1404.8784443621
Atomization energy at 298.15 K (kcal/mol): -1412.7769001451
Atomization enthalpy at 298.15 K (kcal/mol): -1420.4808281381
Atomization free energy at 298.15 K (kcal/mol): -1310.5287011581