Molecule SMILES: OC1CC11COC11CC1
Rotational constants A, B, C (GHz): 2.91357, 1.29292, 1.13192
Dipole moment mu (Debye): 2.8492
Isotropic polarizability alpha (Bohr^3): 76.1
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.293
Electronic spatial extent r2 (Bohr^2): 1152.7309
Zero-point vibrational energy (Hartree): 0.157581
Internal energy at 0 K (Hartree): -422.962554
Internal energy at 298.15 K (Hartree): -422.953955
Enthalpy at 298.15 K (Hartree): -422.953011
Free energy at 298.15 K (Hartree): -422.995778
Heat capacity at 298.15 K (cal/mol K): 33.139
Atomization energy at 0 K (kcal/mol): -1821.8230343581
Atomization energy at 298.15 K (kcal/mol): -1833.3139791661
Atomization enthalpy at 298.15 K (kcal/mol): -1843.982887184
Atomization free energy at 298.15 K (kcal/mol): -1693.160471525