Molecule SMILES: CC(C)(CO)COC
Rotational constants A, B, C (GHz): 4.05624, 1.0457, 1.03285
Dipole moment mu (Debye): 2.2681
Isotropic polarizability alpha (Bohr^3): 75.25
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.3217
Electronic spatial extent r2 (Bohr^2): 1274.8642
Zero-point vibrational energy (Hartree): 0.196915
Internal energy at 0 K (Hartree): -387.330149
Internal energy at 298.15 K (Hartree): -387.319507
Enthalpy at 298.15 K (Hartree): -387.318563
Free energy at 298.15 K (Hartree): -387.365325
Heat capacity at 298.15 K (cal/mol K): 37.833
Atomization energy at 0 K (kcal/mol): -1955.6550163331
Atomization energy at 298.15 K (kcal/mol): -1968.528990977
Atomization enthalpy at 298.15 K (kcal/mol): -1980.977514519
Atomization free energy at 298.15 K (kcal/mol): -1810.6025459291