Molecule SMILES: C1OC23CC4CC2CC134
Rotational constants A, B, C (GHz): 3.04683, 2.10736, 1.75349
Dipole moment mu (Debye): 1.6659
Isotropic polarizability alpha (Bohr^3): 76.96
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0592
HOMO-LUMO gap (Hartree): 0.2888
Electronic spatial extent r2 (Bohr^2): 855.1983
Zero-point vibrational energy (Hartree): 0.162696
Internal energy at 0 K (Hartree): -385.787371
Internal energy at 298.15 K (Hartree): -385.781334
Enthalpy at 298.15 K (Hartree): -385.78039
Free energy at 298.15 K (Hartree): -385.817194
Heat capacity at 298.15 K (cal/mol K): 26.981
Atomization energy at 0 K (kcal/mol): -1848.5699779741
Atomization energy at 298.15 K (kcal/mol): -1861.6692283491
Atomization enthalpy at 298.15 K (kcal/mol): -1872.338136367
Atomization free energy at 298.15 K (kcal/mol): -1718.029280704