Molecule SMILES: COc1coc(=O)[nH]1
Rotational constants A, B, C (GHz): 5.52351, 1.39951, 1.18115
Dipole moment mu (Debye): 4.9722
Isotropic polarizability alpha (Bohr^3): 56.08
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 962.0904
Zero-point vibrational energy (Hartree): 0.095211
Internal energy at 0 K (Hartree): -435.769701
Internal energy at 298.15 K (Hartree): -435.762281
Enthalpy at 298.15 K (Hartree): -435.761337
Free energy at 298.15 K (Hartree): -435.802031
Heat capacity at 298.15 K (cal/mol K): 26.049
Atomization energy at 0 K (kcal/mol): -1320.0593078501
Atomization energy at 298.15 K (kcal/mol): -1326.956886778
Atomization enthalpy at 298.15 K (kcal/mol): -1334.0684462751
Atomization free energy at 298.15 K (kcal/mol): -1232.826144215