Molecule SMILES: CC1CC(O)C11CC1O
Rotational constants A, B, C (GHz): 2.08152, 1.48259, 1.05293
Dipole moment mu (Debye): 1.2751
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0653
HOMO-LUMO gap (Hartree): 0.3072
Electronic spatial extent r2 (Bohr^2): 1219.4348
Zero-point vibrational energy (Hartree): 0.180895
Internal energy at 0 K (Hartree): -424.19592
Internal energy at 298.15 K (Hartree): -424.18634
Enthalpy at 298.15 K (Hartree): -424.185396
Free energy at 298.15 K (Hartree): -424.230039
Heat capacity at 298.15 K (cal/mol K): 36.621
Atomization energy at 0 K (kcal/mol): -1967.9196797381
Atomization energy at 298.15 K (kcal/mol): -1980.572143705
Atomization enthalpy at 298.15 K (kcal/mol): -1992.4270437331
Atomization free energy at 298.15 K (kcal/mol): -1826.447775688