Molecule SMILES: CCOCC(C)(O)C=O
Rotational constants A, B, C (GHz): 3.28979, 0.79328, 0.75231
Dipole moment mu (Debye): 3.182
Isotropic polarizability alpha (Bohr^3): 76.68
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 1621.0279
Zero-point vibrational energy (Hartree): 0.177825
Internal energy at 0 K (Hartree): -461.368055
Internal energy at 298.15 K (Hartree): -461.356891
Enthalpy at 298.15 K (Hartree): -461.355946
Free energy at 298.15 K (Hartree): -461.405436
Heat capacity at 298.15 K (cal/mol K): 38.936
Atomization energy at 0 K (kcal/mol): -1939.2600886901
Atomization energy at 298.15 K (kcal/mol): -1950.9179508921
Atomization enthalpy at 298.15 K (kcal/mol): -1962.772223411
Atomization free energy at 298.15 K (kcal/mol): -1799.5790953261