Molecule SMILES: CC(C)OC(=O)C(=O)C
Rotational constants A, B, C (GHz): 3.22315, 0.93515, 0.81181
Dipole moment mu (Debye): 1.4846
Isotropic polarizability alpha (Bohr^3): 73.81
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0669
HOMO-LUMO gap (Hartree): 0.1815
Electronic spatial extent r2 (Bohr^2): 1489.5147
Zero-point vibrational energy (Hartree): 0.154854
Internal energy at 0 K (Hartree): -460.221831
Internal energy at 298.15 K (Hartree): -460.211161
Enthalpy at 298.15 K (Hartree): -460.210217
Free energy at 298.15 K (Hartree): -460.258843
Heat capacity at 298.15 K (cal/mol K): 36.767
Atomization energy at 0 K (kcal/mol): -1847.8458325881
Atomization energy at 298.15 K (kcal/mol): -1858.036578748
Atomization enthalpy at 298.15 K (kcal/mol): -1868.705486766
Atomization free energy at 298.15 K (kcal/mol): -1721.304250175