Molecule SMILES: COC1C(O)C=CC1O
Rotational constants A, B, C (GHz): 2.03577, 1.79985, 1.06435
Dipole moment mu (Debye): 1.088
Isotropic polarizability alpha (Bohr^3): 72.56
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 1140.7856
Zero-point vibrational energy (Hartree): 0.159047
Internal energy at 0 K (Hartree): -460.15269
Internal energy at 298.15 K (Hartree): -460.143746
Enthalpy at 298.15 K (Hartree): -460.142801
Free energy at 298.15 K (Hartree): -460.186342
Heat capacity at 298.15 K (cal/mol K): 33.847
Atomization energy at 0 K (kcal/mol): -1804.4592328191
Atomization energy at 298.15 K (kcal/mol): -1815.733059513
Atomization enthalpy at 298.15 K (kcal/mol): -1826.401340022
Atomization free energy at 298.15 K (kcal/mol): -1675.809220166