Molecule SMILES: OC1C2CC3CC(O3)C12
Rotational constants A, B, C (GHz): 2.88234, 1.61348, 1.5605
Dipole moment mu (Debye): 2.2761
Isotropic polarizability alpha (Bohr^3): 73.18
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0625
HOMO-LUMO gap (Hartree): 0.2986
Electronic spatial extent r2 (Bohr^2): 953.8486
Zero-point vibrational energy (Hartree): 0.162049
Internal energy at 0 K (Hartree): -422.987884
Internal energy at 298.15 K (Hartree): -422.980785
Enthalpy at 298.15 K (Hartree): -422.979841
Free energy at 298.15 K (Hartree): -423.019016
Heat capacity at 298.15 K (cal/mol K): 29.432
Atomization energy at 0 K (kcal/mol): -1837.7178373281
Atomization energy at 298.15 K (kcal/mol): -1850.1500456361
Atomization enthalpy at 298.15 K (kcal/mol): -1860.818953654
Atomization free energy at 298.15 K (kcal/mol): -1707.7425256671