Molecule SMILES: O=C1CCC2C3OC3C12
Rotational constants A, B, C (GHz): 2.78214, 1.76766, 1.41058
Dipole moment mu (Debye): 3.4834
Isotropic polarizability alpha (Bohr^3): 70.37
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 945.9101
Zero-point vibrational energy (Hartree): 0.137
Internal energy at 0 K (Hartree): -421.812183
Internal energy at 298.15 K (Hartree): -421.805201
Enthalpy at 298.15 K (Hartree): -421.804257
Free energy at 298.15 K (Hartree): -421.843729
Heat capacity at 298.15 K (cal/mol K): 27.688
Atomization energy at 0 K (kcal/mol): -1727.8064984331
Atomization energy at 298.15 K (kcal/mol): -1738.535019806
Atomization enthalpy at 298.15 K (kcal/mol): -1748.017935814
Atomization free energy at 298.15 K (kcal/mol): -1611.46193727