Molecule SMILES: CC(CCO)C1CCC1
Rotational constants A, B, C (GHz): 3.15999, 0.75938, 0.64351
Dipole moment mu (Debye): 1.3068
Isotropic polarizability alpha (Bohr^3): 89.63
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.3418
Electronic spatial extent r2 (Bohr^2): 1807.8455
Zero-point vibrational energy (Hartree): 0.228289
Internal energy at 0 K (Hartree): -389.481246
Internal energy at 298.15 K (Hartree): -389.47058
Enthalpy at 298.15 K (Hartree): -389.469636
Free energy at 298.15 K (Hartree): -389.517509
Heat capacity at 298.15 K (cal/mol K): 39.191
Atomization energy at 0 K (kcal/mol): -2282.954925607
Atomization energy at 298.15 K (kcal/mol): -2298.480753285
Atomization enthalpy at 298.15 K (kcal/mol): -2312.707637333
Atomization free energy at 298.15 K (kcal/mol): -2116.3425009811