Molecule SMILES: C1CC2C1CC21COC1
Rotational constants A, B, C (GHz): 3.71995, 1.22252, 1.11273
Dipole moment mu (Debye): 2.0131
Isotropic polarizability alpha (Bohr^3): 81.22
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.3095
Electronic spatial extent r2 (Bohr^2): 1169.872
Zero-point vibrational energy (Hartree): 0.183767
Internal energy at 0 K (Hartree): -387.038389
Internal energy at 298.15 K (Hartree): -387.030418
Enthalpy at 298.15 K (Hartree): -387.029474
Free energy at 298.15 K (Hartree): -387.071718
Heat capacity at 298.15 K (cal/mol K): 30.844
Atomization energy at 0 K (kcal/mol): -2005.7434122221
Atomization energy at 298.15 K (kcal/mol): -2019.4061656791
Atomization enthalpy at 298.15 K (kcal/mol): -2031.261065707
Atomization free energy at 298.15 K (kcal/mol): -1864.031799734