Molecule SMILES: CCOCC(C)C(C)O
Rotational constants A, B, C (GHz): 3.8053, 0.64458, 0.61407
Dipole moment mu (Debye): 0.5574
Isotropic polarizability alpha (Bohr^3): 86.8
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.3184
Electronic spatial extent r2 (Bohr^2): 1974.5011
Zero-point vibrational energy (Hartree): 0.225499
Internal energy at 0 K (Hartree): -426.628036
Internal energy at 298.15 K (Hartree): -426.616077
Enthalpy at 298.15 K (Hartree): -426.615132
Free energy at 298.15 K (Hartree): -426.666034
Heat capacity at 298.15 K (cal/mol K): 42.432
Atomization energy at 0 K (kcal/mol): -2238.3911189541
Atomization energy at 298.15 K (kcal/mol): -2253.1049499861
Atomization enthalpy at 298.15 K (kcal/mol): -2267.331206525
Atomization free energy at 298.15 K (kcal/mol): -2072.6113987711