Molecule SMILES: OC1C=CC(O)C2CC12
Rotational constants A, B, C (GHz): 3.11727, 1.36028, 1.07764
Dipole moment mu (Debye): 2.6084
Isotropic polarizability alpha (Bohr^3): 76.52
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 1134.0235
Zero-point vibrational energy (Hartree): 0.159829
Internal energy at 0 K (Hartree): -423.012656
Internal energy at 298.15 K (Hartree): -423.004248
Enthalpy at 298.15 K (Hartree): -423.003304
Free energy at 298.15 K (Hartree): -423.045457
Heat capacity at 298.15 K (cal/mol K): 32.877
Atomization energy at 0 K (kcal/mol): -1853.262490276
Atomization energy at 298.15 K (kcal/mol): -1864.8732893031
Atomization enthalpy at 298.15 K (kcal/mol): -1875.542197321
Atomization free energy at 298.15 K (kcal/mol): -1724.334491136