Molecule SMILES: CC(C)(CCCO)OC
Rotational constants A, B, C (GHz): 2.79206, 0.73423, 0.68547
Dipole moment mu (Debye): 1.4496
Isotropic polarizability alpha (Bohr^3): 86.14
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3246
Electronic spatial extent r2 (Bohr^2): 1809.8852
Zero-point vibrational energy (Hartree): 0.225193
Internal energy at 0 K (Hartree): -426.619364
Internal energy at 298.15 K (Hartree): -426.607392
Enthalpy at 298.15 K (Hartree): -426.606448
Free energy at 298.15 K (Hartree): -426.656947
Heat capacity at 298.15 K (cal/mol K): 42.936
Atomization energy at 0 K (kcal/mol): -2232.9493609061
Atomization energy at 298.15 K (kcal/mol): -2247.6550343211
Atomization enthalpy at 298.15 K (kcal/mol): -2261.881918369
Atomization free energy at 298.15 K (kcal/mol): -2066.909224488