Molecule SMILES: C1CC11CC2OCCC12
Rotational constants A, B, C (GHz): 3.21819, 1.40947, 1.21943
Dipole moment mu (Debye): 1.3672
Isotropic polarizability alpha (Bohr^3): 81.41
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3192
Electronic spatial extent r2 (Bohr^2): 1102.9418
Zero-point vibrational energy (Hartree): 0.184511
Internal energy at 0 K (Hartree): -387.073557
Internal energy at 298.15 K (Hartree): -387.065854
Enthalpy at 298.15 K (Hartree): -387.06491
Free energy at 298.15 K (Hartree): -387.10595
Heat capacity at 298.15 K (cal/mol K): 31.088
Atomization energy at 0 K (kcal/mol): -2027.811648734
Atomization energy at 298.15 K (kcal/mol): -2041.6425746031
Atomization enthalpy at 298.15 K (kcal/mol): -2053.497474631
Atomization free energy at 298.15 K (kcal/mol): -1885.5126878221