Molecule SMILES: CCC(O)COC(C)C
Rotational constants A, B, C (GHz): 2.96294, 0.7223, 0.60926
Dipole moment mu (Debye): 1.9268
Isotropic polarizability alpha (Bohr^3): 86.78
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3252
Electronic spatial extent r2 (Bohr^2): 1938.8861
Zero-point vibrational energy (Hartree): 0.225252
Internal energy at 0 K (Hartree): -426.631053
Internal energy at 298.15 K (Hartree): -426.619146
Enthalpy at 298.15 K (Hartree): -426.618202
Free energy at 298.15 K (Hartree): -426.669212
Heat capacity at 298.15 K (cal/mol K): 42.56
Atomization energy at 0 K (kcal/mol): -2240.2843136071
Atomization energy at 298.15 K (kcal/mol): -2255.030775107
Atomization enthalpy at 298.15 K (kcal/mol): -2269.257659155
Atomization free energy at 298.15 K (kcal/mol): -2074.605622373