Molecule SMILES: CC1C2OC3C(O2)C13C
Rotational constants A, B, C (GHz): 2.35488, 2.06312, 1.52341
Dipole moment mu (Debye): 1.9809
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0872
HOMO-LUMO gap (Hartree): 0.3213
Electronic spatial extent r2 (Bohr^2): 953.7199
Zero-point vibrational energy (Hartree): 0.160348
Internal energy at 0 K (Hartree): -423.022
Internal energy at 298.15 K (Hartree): -423.014481
Enthalpy at 298.15 K (Hartree): -423.013537
Free energy at 298.15 K (Hartree): -423.053505
Heat capacity at 298.15 K (cal/mol K): 30.271
Atomization energy at 0 K (kcal/mol): -1859.1259343721
Atomization energy at 298.15 K (kcal/mol): -1871.2945889
Atomization enthalpy at 298.15 K (kcal/mol): -1881.963496918
Atomization free energy at 298.15 K (kcal/mol): -1729.384683568