Molecule SMILES: CC(=O)C(O)C1COC1
Rotational constants A, B, C (GHz): 2.90703, 1.11817, 0.85562
Dipole moment mu (Debye): 2.2987
Isotropic polarizability alpha (Bohr^3): 71.69
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1327.8532
Zero-point vibrational energy (Hartree): 0.156927
Internal energy at 0 K (Hartree): -460.15477
Internal energy at 298.15 K (Hartree): -460.145092
Enthalpy at 298.15 K (Hartree): -460.144148
Free energy at 298.15 K (Hartree): -460.190663
Heat capacity at 298.15 K (cal/mol K): 33.907
Atomization energy at 0 K (kcal/mol): -1805.7644515391
Atomization energy at 298.15 K (kcal/mol): -1816.577686627
Atomization enthalpy at 298.15 K (kcal/mol): -1827.246594645
Atomization free energy at 298.15 K (kcal/mol): -1678.520686555