Molecule SMILES: OCC12CC3C(C1)C3O2
Rotational constants A, B, C (GHz): 3.51501, 1.44049, 1.38761
Dipole moment mu (Debye): 2.1752
Isotropic polarizability alpha (Bohr^3): 72.69
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3192
Electronic spatial extent r2 (Bohr^2): 1001.7852
Zero-point vibrational energy (Hartree): 0.161705
Internal energy at 0 K (Hartree): -423.023926
Internal energy at 298.15 K (Hartree): -423.0168
Enthalpy at 298.15 K (Hartree): -423.015855
Free energy at 298.15 K (Hartree): -423.055285
Heat capacity at 298.15 K (cal/mol K): 29.533
Atomization energy at 0 K (kcal/mol): -1860.3345167061
Atomization energy at 298.15 K (kcal/mol): -1872.749782271
Atomization enthalpy at 298.15 K (kcal/mol): -1883.41806278
Atomization free energy at 298.15 K (kcal/mol): -1730.5016495881