Molecule SMILES: C1C2CC3OCC(O3)C12
Rotational constants A, B, C (GHz): 2.64498, 1.98199, 1.70107
Dipole moment mu (Debye): 1.3697
Isotropic polarizability alpha (Bohr^3): 72.44
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3264
Electronic spatial extent r2 (Bohr^2): 895.8714
Zero-point vibrational energy (Hartree): 0.163464
Internal energy at 0 K (Hartree): -423.024708
Internal energy at 298.15 K (Hartree): -423.018204
Enthalpy at 298.15 K (Hartree): -423.01726
Free energy at 298.15 K (Hartree): -423.055255
Heat capacity at 298.15 K (cal/mol K): 27.543
Atomization energy at 0 K (kcal/mol): -1860.825228744
Atomization energy at 298.15 K (kcal/mol): -1873.6308049071
Atomization enthalpy at 298.15 K (kcal/mol): -1884.2997129251
Atomization free energy at 298.15 K (kcal/mol): -1730.482824318