Molecule SMILES: CC(C)OC(C)C
Rotational constants A, B, C (GHz): 4.06437, 1.54353, 1.36761
Dipole moment mu (Debye): 1.0249
Isotropic polarizability alpha (Bohr^3): 71.72
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3224
Electronic spatial extent r2 (Bohr^2): 1021.1314
Zero-point vibrational energy (Hartree): 0.191749
Internal energy at 0 K (Hartree): -312.131398
Internal energy at 298.15 K (Hartree): -312.121927
Enthalpy at 298.15 K (Hartree): -312.120983
Free energy at 298.15 K (Hartree): -312.165172
Heat capacity at 298.15 K (cal/mol K): 34.217
Atomization energy at 0 K (kcal/mol): -1871.460878785
Atomization energy at 298.15 K (kcal/mol): -1884.1811137241
Atomization enthalpy at 298.15 K (kcal/mol): -1896.03726877
Atomization free energy at 298.15 K (kcal/mol): -1734.91178284