Molecule SMILES: CCOC(C)C(C)CO
Rotational constants A, B, C (GHz): 3.15743, 0.76516, 0.65045
Dipole moment mu (Debye): 2.1767
Isotropic polarizability alpha (Bohr^3): 86.74
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.324
Electronic spatial extent r2 (Bohr^2): 1812.5021
Zero-point vibrational energy (Hartree): 0.225315
Internal energy at 0 K (Hartree): -426.623655
Internal energy at 298.15 K (Hartree): -426.611627
Enthalpy at 298.15 K (Hartree): -426.610683
Free energy at 298.15 K (Hartree): -426.661721
Heat capacity at 298.15 K (cal/mol K): 42.605
Atomization energy at 0 K (kcal/mol): -2235.6420020251
Atomization energy at 298.15 K (kcal/mol): -2250.312534936
Atomization enthalpy at 298.15 K (kcal/mol): -2264.539418984
Atomization free energy at 298.15 K (kcal/mol): -2069.904952454