Molecule SMILES: CC(C)(CCO)OC
Rotational constants A, B, C (GHz): 3.06769, 1.15761, 1.06297
Dipole moment mu (Debye): 2.0566
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3223
Electronic spatial extent r2 (Bohr^2): 1252.1016
Zero-point vibrational energy (Hartree): 0.196928
Internal energy at 0 K (Hartree): -387.331269
Internal energy at 298.15 K (Hartree): -387.320674
Enthalpy at 298.15 K (Hartree): -387.31973
Free energy at 298.15 K (Hartree): -387.366629
Heat capacity at 298.15 K (cal/mol K): 38.078
Atomization energy at 0 K (kcal/mol): -1956.3578264131
Atomization energy at 298.15 K (kcal/mol): -1969.26129398
Atomization enthalpy at 298.15 K (kcal/mol): -1981.709817522
Atomization free energy at 298.15 K (kcal/mol): -1811.4208176651