Molecule SMILES: CC(CCO)C1CC1C
Rotational constants A, B, C (GHz): 2.43161, 0.85817, 0.69427
Dipole moment mu (Debye): 1.2246
Isotropic polarizability alpha (Bohr^3): 89.59
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.3417
Electronic spatial extent r2 (Bohr^2): 1724.0683
Zero-point vibrational energy (Hartree): 0.227208
Internal energy at 0 K (Hartree): -389.479736
Internal energy at 298.15 K (Hartree): -389.468559
Enthalpy at 298.15 K (Hartree): -389.467615
Free energy at 298.15 K (Hartree): -389.516493
Heat capacity at 298.15 K (cal/mol K): 40.859
Atomization energy at 0 K (kcal/mol): -2282.0073870171
Atomization energy at 298.15 K (kcal/mol): -2297.2125575961
Atomization enthalpy at 298.15 K (kcal/mol): -2311.439441644
Atomization free energy at 298.15 K (kcal/mol): -2115.7049518371