Molecule SMILES: C1CC(=O)C(=O)COC1
Rotational constants A, B, C (GHz): 2.28004, 1.70985, 1.09846
Dipole moment mu (Debye): 3.7653
Isotropic polarizability alpha (Bohr^3): 68.72
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0786
HOMO-LUMO gap (Hartree): 0.1575
Electronic spatial extent r2 (Bohr^2): 1087.142
Zero-point vibrational energy (Hartree): 0.135861
Internal energy at 0 K (Hartree): -458.98009
Internal energy at 298.15 K (Hartree): -458.971811
Enthalpy at 298.15 K (Hartree): -458.970867
Free energy at 298.15 K (Hartree): -459.013898
Heat capacity at 298.15 K (cal/mol K): 30.261
Atomization energy at 0 K (kcal/mol): -1696.4937993331
Atomization energy at 298.15 K (kcal/mol): -1706.407814024
Atomization enthalpy at 298.15 K (kcal/mol): -1715.890730032
Atomization free energy at 298.15 K (kcal/mol): -1581.312639856