Molecule SMILES: CC1C2C3C2C1(O)C3O
Rotational constants A, B, C (GHz): 2.40597, 1.70755, 1.43017
Dipole moment mu (Debye): 1.7399
Isotropic polarizability alpha (Bohr^3): 74.14
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.3193
Electronic spatial extent r2 (Bohr^2): 1008.0806
Zero-point vibrational energy (Hartree): 0.158904
Internal energy at 0 K (Hartree): -422.97504
Internal energy at 298.15 K (Hartree): -422.966935
Enthalpy at 298.15 K (Hartree): -422.965991
Free energy at 298.15 K (Hartree): -423.007025
Heat capacity at 298.15 K (cal/mol K): 32.806
Atomization energy at 0 K (kcal/mol): -1829.658111732
Atomization energy at 298.15 K (kcal/mol): -1841.4590459861
Atomization enthalpy at 298.15 K (kcal/mol): -1852.127954004
Atomization free energy at 298.15 K (kcal/mol): -1700.2180652481