Molecule SMILES: C1C2OC3C=CC(O2)C13
Rotational constants A, B, C (GHz): 3.01451, 2.16561, 1.87177
Dipole moment mu (Debye): 2.1581
Isotropic polarizability alpha (Bohr^3): 69.7
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 806.2319
Zero-point vibrational energy (Hartree): 0.140313
Internal energy at 0 K (Hartree): -421.836996
Internal energy at 298.15 K (Hartree): -421.831335
Enthalpy at 298.15 K (Hartree): -421.830391
Free energy at 298.15 K (Hartree): -421.866653
Heat capacity at 298.15 K (cal/mol K): 24.876
Atomization energy at 0 K (kcal/mol): -1743.3768792501
Atomization energy at 298.15 K (kcal/mol): -1754.9343400121
Atomization enthalpy at 298.15 K (kcal/mol): -1764.41725602
Atomization free energy at 298.15 K (kcal/mol): -1625.846953586