Molecule SMILES: CC(=O)COC1COC1
Rotational constants A, B, C (GHz): 4.89329, 0.7035, 0.65137
Dipole moment mu (Debye): 3.8964
Isotropic polarizability alpha (Bohr^3): 73.23
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 1718.0038
Zero-point vibrational energy (Hartree): 0.155858
Internal energy at 0 K (Hartree): -460.139869
Internal energy at 298.15 K (Hartree): -460.129929
Enthalpy at 298.15 K (Hartree): -460.128985
Free energy at 298.15 K (Hartree): -460.177032
Heat capacity at 298.15 K (cal/mol K): 33.585
Atomization energy at 0 K (kcal/mol): -1796.4139399301
Atomization energy at 298.15 K (kcal/mol): -1807.06276766
Atomization enthalpy at 298.15 K (kcal/mol): -1817.7316756781
Atomization free energy at 298.15 K (kcal/mol): -1669.967111376