Molecule SMILES: CCOC(C)CC(C)=O
Rotational constants A, B, C (GHz): 1.88821, 1.09185, 0.82121
Dipole moment mu (Debye): 2.2717
Isotropic polarizability alpha (Bohr^3): 83.31
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 1548.8922
Zero-point vibrational energy (Hartree): 0.201445
Internal energy at 0 K (Hartree): -425.452756
Internal energy at 298.15 K (Hartree): -425.441174
Enthalpy at 298.15 K (Hartree): -425.44023
Free energy at 298.15 K (Hartree): -425.49135
Heat capacity at 298.15 K (cal/mol K): 40.166
Atomization energy at 0 K (kcal/mol): -2128.7439613481
Atomization energy at 298.15 K (kcal/mol): -2141.9172577851
Atomization enthalpy at 298.15 K (kcal/mol): -2154.958149823
Atomization free energy at 298.15 K (kcal/mol): -1976.7091983011