Molecule SMILES: CC1(O)C2CC=CC1O2
Rotational constants A, B, C (GHz): 2.67776, 1.6721, 1.54464
Dipole moment mu (Debye): 2.7113
Isotropic polarizability alpha (Bohr^3): 74.93
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 969.2767
Zero-point vibrational energy (Hartree): 0.159117
Internal energy at 0 K (Hartree): -423.007675
Internal energy at 298.15 K (Hartree): -422.99973
Enthalpy at 298.15 K (Hartree): -422.998786
Free energy at 298.15 K (Hartree): -423.039338
Heat capacity at 298.15 K (cal/mol K): 32.257
Atomization energy at 0 K (kcal/mol): -1850.1368679471
Atomization energy at 298.15 K (kcal/mol): -1862.038203641
Atomization enthalpy at 298.15 K (kcal/mol): -1872.707111659
Atomization free energy at 298.15 K (kcal/mol): -1720.494763565