Molecule SMILES: CCOC(C)C(C)(C)O
Rotational constants A, B, C (GHz): 2.5093, 0.96687, 0.8525
Dipole moment mu (Debye): 1.4298
Isotropic polarizability alpha (Bohr^3): 85.81
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 1543.8775
Zero-point vibrational energy (Hartree): 0.224316
Internal energy at 0 K (Hartree): -426.633937
Internal energy at 298.15 K (Hartree): -426.621914
Enthalpy at 298.15 K (Hartree): -426.62097
Free energy at 298.15 K (Hartree): -426.671424
Heat capacity at 298.15 K (cal/mol K): 43.802
Atomization energy at 0 K (kcal/mol): -2242.0940495631
Atomization energy at 298.15 K (kcal/mol): -2256.7677200191
Atomization enthalpy at 298.15 K (kcal/mol): -2270.994604067
Atomization free energy at 298.15 K (kcal/mol): -2075.9936722811