Molecule SMILES: OC1C2OC3C2C(=O)C13
Rotational constants A, B, C (GHz): 3.23857, 1.68014, 1.36949
Dipole moment mu (Debye): 1.9304
Isotropic polarizability alpha (Bohr^3): 63.82
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 912.0142
Zero-point vibrational energy (Hartree): 0.114055
Internal energy at 0 K (Hartree): -457.724511
Internal energy at 298.15 K (Hartree): -457.718148
Enthalpy at 298.15 K (Hartree): -457.717203
Free energy at 298.15 K (Hartree): -457.755167
Heat capacity at 298.15 K (cal/mol K): 26.055
Atomization energy at 0 K (kcal/mol): -1536.4582965361
Atomization energy at 298.15 K (kcal/mol): -1545.797512983
Atomization enthalpy at 298.15 K (kcal/mol): -1554.093809472
Atomization free energy at 298.15 K (kcal/mol): -1432.670190463