Molecule SMILES: CCOC(C)C(O)CC
Rotational constants A, B, C (GHz): 2.19369, 0.92497, 0.76651
Dipole moment mu (Debye): 2.3234
Isotropic polarizability alpha (Bohr^3): 86.42
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3286
Electronic spatial extent r2 (Bohr^2): 1679.3468
Zero-point vibrational energy (Hartree): 0.225795
Internal energy at 0 K (Hartree): -426.633887
Internal energy at 298.15 K (Hartree): -426.622105
Enthalpy at 298.15 K (Hartree): -426.621161
Free energy at 298.15 K (Hartree): -426.671533
Heat capacity at 298.15 K (cal/mol K): 42.225
Atomization energy at 0 K (kcal/mol): -2242.0626741131
Atomization energy at 298.15 K (kcal/mol): -2256.8875742381
Atomization enthalpy at 298.15 K (kcal/mol): -2271.114458286
Atomization free energy at 298.15 K (kcal/mol): -2076.062070762