Molecule SMILES: CC1C2CCC11OCC21
Rotational constants A, B, C (GHz): 2.59417, 1.71919, 1.51748
Dipole moment mu (Debye): 1.6481
Isotropic polarizability alpha (Bohr^3): 81.29
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 1004.587
Zero-point vibrational energy (Hartree): 0.184995
Internal energy at 0 K (Hartree): -387.026507
Internal energy at 298.15 K (Hartree): -387.019181
Enthalpy at 298.15 K (Hartree): -387.018237
Free energy at 298.15 K (Hartree): -387.057662
Heat capacity at 298.15 K (cal/mol K): 30.929
Atomization energy at 0 K (kcal/mol): -1998.287350284
Atomization energy at 298.15 K (kcal/mol): -2012.3548470461
Atomization enthalpy at 298.15 K (kcal/mol): -2024.209747074
Atomization free energy at 298.15 K (kcal/mol): -1855.2115332301