Molecule SMILES: OC1C=CC(O)C11CC1
Rotational constants A, B, C (GHz): 2.0933, 1.82774, 1.19165
Dipole moment mu (Debye): 1.083
Isotropic polarizability alpha (Bohr^3): 76.32
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 1079.0039
Zero-point vibrational energy (Hartree): 0.159619
Internal energy at 0 K (Hartree): -423.015199
Internal energy at 298.15 K (Hartree): -423.006794
Enthalpy at 298.15 K (Hartree): -423.00585
Free energy at 298.15 K (Hartree): -423.048196
Heat capacity at 298.15 K (cal/mol K): 33.166
Atomization energy at 0 K (kcal/mol): -1854.8582456631
Atomization energy at 298.15 K (kcal/mol): -1866.470927217
Atomization enthalpy at 298.15 K (kcal/mol): -1877.139835235
Atomization free energy at 298.15 K (kcal/mol): -1726.053238287