Molecule SMILES: CC(O)COCC(C)O
Rotational constants A, B, C (GHz): 2.92391, 0.91341, 0.80698
Dipole moment mu (Debye): 2.5155
Isotropic polarizability alpha (Bohr^3): 79.56
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.064
HOMO-LUMO gap (Hartree): 0.3013
Electronic spatial extent r2 (Bohr^2): 1550.476
Zero-point vibrational energy (Hartree): 0.203276
Internal energy at 0 K (Hartree): -462.556301
Internal energy at 298.15 K (Hartree): -462.545371
Enthalpy at 298.15 K (Hartree): -462.544427
Free energy at 298.15 K (Hartree): -462.592724
Heat capacity at 298.15 K (cal/mol K): 40.004
Atomization energy at 0 K (kcal/mol): -2057.0435279901
Atomization energy at 298.15 K (kcal/mol): -2070.625332786
Atomization enthalpy at 298.15 K (kcal/mol): -2083.666224824
Atomization free energy at 298.15 K (kcal/mol): -1903.390419232