Molecule SMILES: CC1C=CC(O)CC1O
Rotational constants A, B, C (GHz): 2.45005, 1.29122, 0.99953
Dipole moment mu (Debye): 2.0847
Isotropic polarizability alpha (Bohr^3): 79.86
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 1253.7078
Zero-point vibrational energy (Hartree): 0.182879
Internal energy at 0 K (Hartree): -424.238125
Internal energy at 298.15 K (Hartree): -424.228913
Enthalpy at 298.15 K (Hartree): -424.227969
Free energy at 298.15 K (Hartree): -424.271604
Heat capacity at 298.15 K (cal/mol K): 35.885
Atomization energy at 0 K (kcal/mol): -1994.4036970831
Atomization energy at 298.15 K (kcal/mol): -2007.287084362
Atomization enthalpy at 298.15 K (kcal/mol): -2019.14198439
Atomization free energy at 298.15 K (kcal/mol): -1852.5301872731