Molecule SMILES: CCOC(C)C(O)C=O
Rotational constants A, B, C (GHz): 2.04709, 1.15019, 0.84377
Dipole moment mu (Debye): 3.1078
Isotropic polarizability alpha (Bohr^3): 76.54
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1450.5492
Zero-point vibrational energy (Hartree): 0.178308
Internal energy at 0 K (Hartree): -461.367935
Internal energy at 298.15 K (Hartree): -461.357018
Enthalpy at 298.15 K (Hartree): -461.356074
Free energy at 298.15 K (Hartree): -461.404855
Heat capacity at 298.15 K (cal/mol K): 38.219
Atomization energy at 0 K (kcal/mol): -1939.1847876101
Atomization energy at 298.15 K (kcal/mol): -1950.9976445351
Atomization enthalpy at 298.15 K (kcal/mol): -1962.852544563
Atomization free energy at 298.15 K (kcal/mol): -1799.2145125971