Molecule SMILES: C1C2CC3(CCO3)CC12
Rotational constants A, B, C (GHz): 3.5633, 1.30554, 1.29666
Dipole moment mu (Debye): 1.6745
Isotropic polarizability alpha (Bohr^3): 81.24
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3168
Electronic spatial extent r2 (Bohr^2): 1097.3717
Zero-point vibrational energy (Hartree): 0.184668
Internal energy at 0 K (Hartree): -387.078422
Internal energy at 298.15 K (Hartree): -387.07074
Enthalpy at 298.15 K (Hartree): -387.069796
Free energy at 298.15 K (Hartree): -387.110691
Heat capacity at 298.15 K (cal/mol K): 30.952
Atomization energy at 0 K (kcal/mol): -2030.8644800191
Atomization energy at 298.15 K (kcal/mol): -2044.7085835771
Atomization enthalpy at 298.15 K (kcal/mol): -2056.563483605
Atomization free energy at 298.15 K (kcal/mol): -1888.487707991