Molecule SMILES: CC1C2CC3CC(O3)C12
Rotational constants A, B, C (GHz): 2.84318, 1.54422, 1.50193
Dipole moment mu (Debye): 1.7348
Isotropic polarizability alpha (Bohr^3): 80.35
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3104
Electronic spatial extent r2 (Bohr^2): 1018.911
Zero-point vibrational energy (Hartree): 0.185654
Internal energy at 0 K (Hartree): -387.059852
Internal energy at 298.15 K (Hartree): -387.052406
Enthalpy at 298.15 K (Hartree): -387.051462
Free energy at 298.15 K (Hartree): -387.091411
Heat capacity at 298.15 K (cal/mol K): 30.75
Atomization energy at 0 K (kcal/mol): -2019.211637889
Atomization energy at 298.15 K (kcal/mol): -2033.2038335711
Atomization enthalpy at 298.15 K (kcal/mol): -2045.058733599
Atomization free energy at 298.15 K (kcal/mol): -1876.3893344711