Molecule SMILES: CC1(C)COC(CO)O1
Rotational constants A, B, C (GHz): 2.86144, 1.23155, 1.1567
Dipole moment mu (Debye): 2.2183
Isotropic polarizability alpha (Bohr^3): 74.62
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3263
Electronic spatial extent r2 (Bohr^2): 1197.3019
Zero-point vibrational energy (Hartree): 0.181197
Internal energy at 0 K (Hartree): -461.372895
Internal energy at 298.15 K (Hartree): -461.363362
Enthalpy at 298.15 K (Hartree): -461.362418
Free energy at 298.15 K (Hartree): -461.407019
Heat capacity at 298.15 K (cal/mol K): 35.882
Atomization energy at 0 K (kcal/mol): -1942.2972322501
Atomization energy at 298.15 K (kcal/mol): -1954.978561631
Atomization enthalpy at 298.15 K (kcal/mol): -1966.833461659
Atomization free energy at 298.15 K (kcal/mol): -1800.572442073