Molecule SMILES: COc1cocc1C=O
Rotational constants A, B, C (GHz): 2.58806, 1.34544, 0.89027
Dipole moment mu (Debye): 4.2616
Isotropic polarizability alpha (Bohr^3): 70.35
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0471
HOMO-LUMO gap (Hartree): 0.1832
Electronic spatial extent r2 (Bohr^2): 1231.3202
Zero-point vibrational energy (Hartree): 0.112114
Internal energy at 0 K (Hartree): -457.784891
Internal energy at 298.15 K (Hartree): -457.77669
Enthalpy at 298.15 K (Hartree): -457.775746
Free energy at 298.15 K (Hartree): -457.818135
Heat capacity at 298.15 K (cal/mol K): 29.23
Atomization energy at 0 K (kcal/mol): -1574.3472899561
Atomization energy at 298.15 K (kcal/mol): -1582.533144861
Atomization enthalpy at 298.15 K (kcal/mol): -1590.8300688591
Atomization free energy at 298.15 K (kcal/mol): -1472.183177175