Molecule SMILES: CC1CC23CC(C)(O2)C13
Rotational constants A, B, C (GHz): 2.82535, 1.58286, 1.26488
Dipole moment mu (Debye): 1.6594
Isotropic polarizability alpha (Bohr^3): 84.33
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.2988
Electronic spatial extent r2 (Bohr^2): 1094.551
Zero-point vibrational energy (Hartree): 0.180983
Internal energy at 0 K (Hartree): -386.978189
Internal energy at 298.15 K (Hartree): -386.969765
Enthalpy at 298.15 K (Hartree): -386.96882
Free energy at 298.15 K (Hartree): -387.010433
Heat capacity at 298.15 K (cal/mol K): 34.061
Atomization energy at 0 K (kcal/mol): -1967.9673704221
Atomization energy at 298.15 K (kcal/mol): -1981.3458623021
Atomization enthalpy at 298.15 K (kcal/mol): -1993.200134821
Atomization free energy at 298.15 K (kcal/mol): -1825.5749106691