Molecule SMILES: CC1CC(O)C=CC1O
Rotational constants A, B, C (GHz): 2.464, 1.31331, 1.00641
Dipole moment mu (Debye): 2.1134
Isotropic polarizability alpha (Bohr^3): 80.16
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1249.3658
Zero-point vibrational energy (Hartree): 0.182556
Internal energy at 0 K (Hartree): -424.238128
Internal energy at 298.15 K (Hartree): -424.228807
Enthalpy at 298.15 K (Hartree): -424.227863
Free energy at 298.15 K (Hartree): -424.271779
Heat capacity at 298.15 K (cal/mol K): 35.969
Atomization energy at 0 K (kcal/mol): -1994.4055796101
Atomization energy at 298.15 K (kcal/mol): -2007.2205684081
Atomization enthalpy at 298.15 K (kcal/mol): -2019.0754684361
Atomization free energy at 298.15 K (kcal/mol): -1852.640001348