Molecule SMILES: CCOC(C)C1CCO1
Rotational constants A, B, C (GHz): 3.12675, 0.88157, 0.73242
Dipole moment mu (Debye): 1.455
Isotropic polarizability alpha (Bohr^3): 82.97
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.3228
Electronic spatial extent r2 (Bohr^2): 1630.3616
Zero-point vibrational energy (Hartree): 0.203713
Internal energy at 0 K (Hartree): -425.406443
Internal energy at 298.15 K (Hartree): -425.395874
Enthalpy at 298.15 K (Hartree): -425.39493
Free energy at 298.15 K (Hartree): -425.443393
Heat capacity at 298.15 K (cal/mol K): 37.29
Atomization energy at 0 K (kcal/mol): -2099.6821370311
Atomization energy at 298.15 K (kcal/mol): -2113.4911000851
Atomization enthalpy at 298.15 K (kcal/mol): -2126.531992123
Atomization free energy at 298.15 K (kcal/mol): -1946.6157491881