Molecule SMILES: OC1CC11CC2OC2C1
Rotational constants A, B, C (GHz): 3.06556, 1.38202, 1.23245
Dipole moment mu (Debye): 2.5921
Isotropic polarizability alpha (Bohr^3): 74.66
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.3274
Electronic spatial extent r2 (Bohr^2): 1078.1288
Zero-point vibrational energy (Hartree): 0.159716
Internal energy at 0 K (Hartree): -422.999982
Internal energy at 298.15 K (Hartree): -422.992131
Enthalpy at 298.15 K (Hartree): -422.991187
Free energy at 298.15 K (Hartree): -423.032181
Heat capacity at 298.15 K (cal/mol K): 31.297
Atomization energy at 0 K (kcal/mol): -1845.3094412101
Atomization energy at 298.15 K (kcal/mol): -1857.26976275
Atomization enthalpy at 298.15 K (kcal/mol): -1867.9386707681
Atomization free energy at 298.15 K (kcal/mol): -1716.003681652