Molecule SMILES: CC(O)COC(C)(C)C
Rotational constants A, B, C (GHz): 2.88601, 0.80033, 0.74643
Dipole moment mu (Debye): 1.8531
Isotropic polarizability alpha (Bohr^3): 85.92
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.326
Electronic spatial extent r2 (Bohr^2): 1701.4882
Zero-point vibrational energy (Hartree): 0.224261
Internal energy at 0 K (Hartree): -426.632192
Internal energy at 298.15 K (Hartree): -426.620239
Enthalpy at 298.15 K (Hartree): -426.619295
Free energy at 298.15 K (Hartree): -426.669836
Heat capacity at 298.15 K (cal/mol K): 43.797
Atomization energy at 0 K (kcal/mol): -2240.999046358
Atomization energy at 298.15 K (kcal/mol): -2255.7166424441
Atomization enthalpy at 298.15 K (kcal/mol): -2269.9435264921
Atomization free energy at 298.15 K (kcal/mol): -2074.997187989