Molecule SMILES: CCOC(C)C(=O)OC
Rotational constants A, B, C (GHz): 2.06763, 1.12825, 0.80717
Dipole moment mu (Debye): 2.4356
Isotropic polarizability alpha (Bohr^3): 77.12
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1508.3035
Zero-point vibrational energy (Hartree): 0.178938
Internal energy at 0 K (Hartree): -461.39155
Internal energy at 298.15 K (Hartree): -461.380366
Enthalpy at 298.15 K (Hartree): -461.379422
Free energy at 298.15 K (Hartree): -461.429278
Heat capacity at 298.15 K (cal/mol K): 38.097
Atomization energy at 0 K (kcal/mol): -1954.0034126451
Atomization energy at 298.15 K (kcal/mol): -1965.648724667
Atomization enthalpy at 298.15 K (kcal/mol): -1977.503624695
Atomization free energy at 298.15 K (kcal/mol): -1814.540164904