Molecule SMILES: COc1cc(co1)CO
Rotational constants A, B, C (GHz): 6.13917, 0.82931, 0.74207
Dipole moment mu (Debye): 1.8855
Isotropic polarizability alpha (Bohr^3): 72.51
HOMO energy (Hartree): -0.1959
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1490.2413
Zero-point vibrational energy (Hartree): 0.135075
Internal energy at 0 K (Hartree): -458.971141
Internal energy at 298.15 K (Hartree): -458.962042
Enthalpy at 298.15 K (Hartree): -458.961098
Free energy at 298.15 K (Hartree): -459.006227
Heat capacity at 298.15 K (cal/mol K): 32.188
Atomization energy at 0 K (kcal/mol): -1690.8782212921
Atomization energy at 298.15 K (kcal/mol): -1700.2776786031
Atomization enthalpy at 298.15 K (kcal/mol): -1709.760594611
Atomization free energy at 298.15 K (kcal/mol): -1576.4990183171