Molecule SMILES: C1C2CC3CCC(O3)C12
Rotational constants A, B, C (GHz): 2.53341, 1.90697, 1.62937
Dipole moment mu (Debye): 1.2347
Isotropic polarizability alpha (Bohr^3): 79.09
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 952.5997
Zero-point vibrational energy (Hartree): 0.187519
Internal energy at 0 K (Hartree): -387.096307
Internal energy at 298.15 K (Hartree): -387.089528
Enthalpy at 298.15 K (Hartree): -387.088584
Free energy at 298.15 K (Hartree): -387.127049
Heat capacity at 298.15 K (cal/mol K): 29.19
Atomization energy at 0 K (kcal/mol): -2042.0874784841
Atomization energy at 298.15 K (kcal/mol): -2056.4982226691
Atomization enthalpy at 298.15 K (kcal/mol): -2068.353122697
Atomization free energy at 298.15 K (kcal/mol): -1898.7525002131