Molecule SMILES: CCOCC1(CC1)C
Rotational constants A, B, C (GHz): 4.49236, 0.97294, 0.92119
Dipole moment mu (Debye): 0.8418
Isotropic polarizability alpha (Bohr^3): 79.87
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.3344
Electronic spatial extent r2 (Bohr^2): 1390.4564
Zero-point vibrational energy (Hartree): 0.198321
Internal energy at 0 K (Hartree): -350.193179
Internal energy at 298.15 K (Hartree): -350.183444
Enthalpy at 298.15 K (Hartree): -350.1825
Free energy at 298.15 K (Hartree): -350.228029
Heat capacity at 298.15 K (cal/mol K): 35.223
Atomization energy at 0 K (kcal/mol): -2006.380961366
Atomization energy at 298.15 K (kcal/mol): -2019.824714182
Atomization enthalpy at 298.15 K (kcal/mol): -2032.273237724
Atomization free energy at 298.15 K (kcal/mol): -1861.3799467