Molecule SMILES: O=C1OC23CC4C2OC134
Rotational constants A, B, C (GHz): 3.48644, 1.8168, 1.54824
Dipole moment mu (Debye): 4.5533
Isotropic polarizability alpha (Bohr^3): 62.21
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.0337
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 834.0775
Zero-point vibrational energy (Hartree): 0.088343
Internal energy at 0 K (Hartree): -456.40898
Internal energy at 298.15 K (Hartree): -456.402893
Enthalpy at 298.15 K (Hartree): -456.401949
Free energy at 298.15 K (Hartree): -456.439358
Heat capacity at 298.15 K (cal/mol K): 24.382
Atomization energy at 0 K (kcal/mol): -1338.8023741711
Atomization energy at 298.15 K (kcal/mol): -1346.5376776141
Atomization enthalpy at 298.15 K (kcal/mol): -1353.648609602
Atomization free energy at 298.15 K (kcal/mol): -1248.2107823681