Molecule SMILES: CC1(CCOCC1)C
Rotational constants A, B, C (GHz): 3.14653, 1.68305, 1.50651
Dipole moment mu (Debye): 1.2864
Isotropic polarizability alpha (Bohr^3): 77.43
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.318
Electronic spatial extent r2 (Bohr^2): 984.4191
Zero-point vibrational energy (Hartree): 0.20137
Internal energy at 0 K (Hartree): -350.224315
Internal energy at 298.15 K (Hartree): -350.216074
Enthalpy at 298.15 K (Hartree): -350.21513
Free energy at 298.15 K (Hartree): -350.256085
Heat capacity at 298.15 K (cal/mol K): 32.914
Atomization energy at 0 K (kcal/mol): -2025.91908159
Atomization energy at 298.15 K (kcal/mol): -2040.3003328521
Atomization enthalpy at 298.15 K (kcal/mol): -2052.748856394
Atomization free energy at 298.15 K (kcal/mol): -1878.985339204