Molecule SMILES: C1OC2CC3CC(O3)C12
Rotational constants A, B, C (GHz): 3.04313, 1.78316, 1.52063
Dipole moment mu (Debye): 0.6854
Isotropic polarizability alpha (Bohr^3): 72.89
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3185
Electronic spatial extent r2 (Bohr^2): 927.9988
Zero-point vibrational energy (Hartree): 0.162848
Internal energy at 0 K (Hartree): -422.998655
Internal energy at 298.15 K (Hartree): -422.992097
Enthalpy at 298.15 K (Hartree): -422.991153
Free energy at 298.15 K (Hartree): -423.029332
Heat capacity at 298.15 K (cal/mol K): 27.382
Atomization energy at 0 K (kcal/mol): -1844.4767367671
Atomization energy at 298.15 K (kcal/mol): -1857.248427444
Atomization enthalpy at 298.15 K (kcal/mol): -1867.917335462
Atomization free energy at 298.15 K (kcal/mol): -1714.215908511