Molecule SMILES: COC1C=CC2CC1O2
Rotational constants A, B, C (GHz): 3.5024, 1.32138, 1.15969
Dipole moment mu (Debye): 2.6039
Isotropic polarizability alpha (Bohr^3): 76.49
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): -0.0027
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 1123.1168
Zero-point vibrational energy (Hartree): 0.160071
Internal energy at 0 K (Hartree): -422.990706
Internal energy at 298.15 K (Hartree): -422.98284
Enthalpy at 298.15 K (Hartree): -422.981895
Free energy at 298.15 K (Hartree): -423.023331
Heat capacity at 298.15 K (cal/mol K): 30.374
Atomization energy at 0 K (kcal/mol): -1839.4886677261
Atomization energy at 298.15 K (kcal/mol): -1851.4395766311
Atomization enthalpy at 298.15 K (kcal/mol): -1862.10785714
Atomization free energy at 298.15 K (kcal/mol): -1710.4502270021