Molecule SMILES: COC1C2CC(O)C1O2
Rotational constants A, B, C (GHz): 2.41831, 1.63657, 1.27789
Dipole moment mu (Debye): 2.4137
Isotropic polarizability alpha (Bohr^3): 70.37
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0603
HOMO-LUMO gap (Hartree): 0.2978
Electronic spatial extent r2 (Bohr^2): 1056.9593
Zero-point vibrational energy (Hartree): 0.159919
Internal energy at 0 K (Hartree): -460.125461
Internal energy at 298.15 K (Hartree): -460.117315
Enthalpy at 298.15 K (Hartree): -460.116371
Free energy at 298.15 K (Hartree): -460.158482
Heat capacity at 298.15 K (cal/mol K): 31.313
Atomization energy at 0 K (kcal/mol): -1787.3727902581
Atomization energy at 298.15 K (kcal/mol): -1799.147369134
Atomization enthalpy at 298.15 K (kcal/mol): -1809.816277152
Atomization free energy at 298.15 K (kcal/mol): -1658.326819426