Molecule SMILES: CC(=O)C(=O)CCOC
Rotational constants A, B, C (GHz): 4.54693, 0.66403, 0.58781
Dipole moment mu (Debye): 1.123
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.084
HOMO-LUMO gap (Hartree): 0.1583
Electronic spatial extent r2 (Bohr^2): 1877.6825
Zero-point vibrational energy (Hartree): 0.154407
Internal energy at 0 K (Hartree): -460.184817
Internal energy at 298.15 K (Hartree): -460.173843
Enthalpy at 298.15 K (Hartree): -460.172899
Free energy at 298.15 K (Hartree): -460.222932
Heat capacity at 298.15 K (cal/mol K): 36.375
Atomization energy at 0 K (kcal/mol): -1824.6192144621
Atomization energy at 298.15 K (kcal/mol): -1834.619197886
Atomization enthalpy at 298.15 K (kcal/mol): -1845.288105904
Atomization free energy at 298.15 K (kcal/mol): -1698.7697744761