Molecule SMILES: CC1CC23CCCC12O3
Rotational constants A, B, C (GHz): 2.85056, 1.54294, 1.33595
Dipole moment mu (Debye): 2.0084
Isotropic polarizability alpha (Bohr^3): 81.28
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0856
HOMO-LUMO gap (Hartree): 0.3239
Electronic spatial extent r2 (Bohr^2): 1073.8029
Zero-point vibrational energy (Hartree): 0.183756
Internal energy at 0 K (Hartree): -387.067538
Internal energy at 298.15 K (Hartree): -387.059621
Enthalpy at 298.15 K (Hartree): -387.058677
Free energy at 298.15 K (Hartree): -387.099493
Heat capacity at 298.15 K (cal/mol K): 32.15
Atomization energy at 0 K (kcal/mol): -2024.0346720631
Atomization energy at 298.15 K (kcal/mol): -2037.7313110061
Atomization enthalpy at 298.15 K (kcal/mol): -2049.586211034
Atomization free energy at 298.15 K (kcal/mol): -1881.4608622091