Molecule SMILES: CCOCCC(C)(C)O
Rotational constants A, B, C (GHz): 3.92071, 0.59378, 0.58341
Dipole moment mu (Debye): 0.4181
Isotropic polarizability alpha (Bohr^3): 87.11
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0643
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 2085.6957
Zero-point vibrational energy (Hartree): 0.224776
Internal energy at 0 K (Hartree): -426.63121
Internal energy at 298.15 K (Hartree): -426.619254
Enthalpy at 298.15 K (Hartree): -426.618309
Free energy at 298.15 K (Hartree): -426.669034
Heat capacity at 298.15 K (cal/mol K): 42.939
Atomization energy at 0 K (kcal/mol): -2240.3828325201
Atomization energy at 298.15 K (kcal/mol): -2255.0985460791
Atomization enthalpy at 298.15 K (kcal/mol): -2269.324802618
Atomization free energy at 298.15 K (kcal/mol): -2074.4939257711