Molecule SMILES: CCOCC1CC(O)C1
Rotational constants A, B, C (GHz): 5.05844, 0.59675, 0.56829
Dipole moment mu (Debye): 1.5849
Isotropic polarizability alpha (Bohr^3): 84.27
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3266
Electronic spatial extent r2 (Bohr^2): 2023.4173
Zero-point vibrational energy (Hartree): 0.204049
Internal energy at 0 K (Hartree): -425.408393
Internal energy at 298.15 K (Hartree): -425.397948
Enthalpy at 298.15 K (Hartree): -425.397004
Free energy at 298.15 K (Hartree): -425.444969
Heat capacity at 298.15 K (cal/mol K): 37.636
Atomization energy at 0 K (kcal/mol): -2100.9057795811
Atomization energy at 298.15 K (kcal/mol): -2114.7925537511
Atomization enthalpy at 298.15 K (kcal/mol): -2127.833445789
Atomization free energy at 298.15 K (kcal/mol): -1947.6047033721