Molecule SMILES: CC1=CC2CC1(O)C2O
Rotational constants A, B, C (GHz): 2.0788, 1.69304, 1.57458
Dipole moment mu (Debye): 1.3392
Isotropic polarizability alpha (Bohr^3): 76.12
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 1013.3346
Zero-point vibrational energy (Hartree): 0.158552
Internal energy at 0 K (Hartree): -423.000474
Internal energy at 298.15 K (Hartree): -422.991946
Enthalpy at 298.15 K (Hartree): -422.991002
Free energy at 298.15 K (Hartree): -423.033008
Heat capacity at 298.15 K (cal/mol K): 33.669
Atomization energy at 0 K (kcal/mol): -1845.6181756381
Atomization energy at 298.15 K (kcal/mol): -1857.1536735851
Atomization enthalpy at 298.15 K (kcal/mol): -1867.822581603
Atomization free energy at 298.15 K (kcal/mol): -1716.5226315951