Molecule SMILES: CCOCC1CC(C)C1
Rotational constants A, B, C (GHz): 4.9321, 0.59768, 0.57003
Dipole moment mu (Debye): 0.7516
Isotropic polarizability alpha (Bohr^3): 91.51
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0908
HOMO-LUMO gap (Hartree): 0.3385
Electronic spatial extent r2 (Bohr^2): 2091.3956
Zero-point vibrational energy (Hartree): 0.227543
Internal energy at 0 K (Hartree): -389.483952
Internal energy at 298.15 K (Hartree): -389.473235
Enthalpy at 298.15 K (Hartree): -389.47229
Free energy at 298.15 K (Hartree): -389.520788
Heat capacity at 298.15 K (cal/mol K): 38.838
Atomization energy at 0 K (kcal/mol): -2284.652964961
Atomization energy at 298.15 K (kcal/mol): -2300.14678968
Atomization enthalpy at 298.15 K (kcal/mol): -2314.373046219
Atomization free energy at 298.15 K (kcal/mol): -2118.400102992