Molecule SMILES: CC(OCCO)C1CC1
Rotational constants A, B, C (GHz): 2.57827, 0.91661, 0.71498
Dipole moment mu (Debye): 2.3037
Isotropic polarizability alpha (Bohr^3): 83.15
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3365
Electronic spatial extent r2 (Bohr^2): 1639.8331
Zero-point vibrational energy (Hartree): 0.203919
Internal energy at 0 K (Hartree): -425.404046
Internal energy at 298.15 K (Hartree): -425.39351
Enthalpy at 298.15 K (Hartree): -425.392566
Free energy at 298.15 K (Hartree): -425.440848
Heat capacity at 298.15 K (cal/mol K): 38.216
Atomization energy at 0 K (kcal/mol): -2098.1779979581
Atomization energy at 298.15 K (kcal/mol): -2112.007668809
Atomization enthalpy at 298.15 K (kcal/mol): -2125.048560847
Atomization free energy at 298.15 K (kcal/mol): -1945.018738783