Molecule SMILES: CC1CC11OCC11CC1
Rotational constants A, B, C (GHz): 2.82468, 1.3031, 1.14113
Dipole moment mu (Debye): 1.5766
Isotropic polarizability alpha (Bohr^3): 83.41
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.2944
Electronic spatial extent r2 (Bohr^2): 1199.8213
Zero-point vibrational energy (Hartree): 0.181172
Internal energy at 0 K (Hartree): -387.04199
Internal energy at 298.15 K (Hartree): -387.033022
Enthalpy at 298.15 K (Hartree): -387.032078
Free energy at 298.15 K (Hartree): -387.075647
Heat capacity at 298.15 K (cal/mol K): 34.372
Atomization energy at 0 K (kcal/mol): -2008.003072131
Atomization energy at 298.15 K (kcal/mol): -2021.0401991151
Atomization enthalpy at 298.15 K (kcal/mol): -2032.895099143
Atomization free energy at 298.15 K (kcal/mol): -1866.497282595