Molecule SMILES: OC12COC34CC(C13)C24
Rotational constants A, B, C (GHz): 3.0922, 1.9887, 1.44499
Dipole moment mu (Debye): 2.1844
Isotropic polarizability alpha (Bohr^3): 71.08
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0598
HOMO-LUMO gap (Hartree): 0.2905
Electronic spatial extent r2 (Bohr^2): 896.8464
Zero-point vibrational energy (Hartree): 0.136752
Internal energy at 0 K (Hartree): -421.72204
Internal energy at 298.15 K (Hartree): -421.715478
Enthalpy at 298.15 K (Hartree): -421.714534
Free energy at 298.15 K (Hartree): -421.752448
Heat capacity at 298.15 K (cal/mol K): 27.884
Atomization energy at 0 K (kcal/mol): -1671.240954646
Atomization energy at 298.15 K (kcal/mol): -1682.2330297991
Atomization enthalpy at 298.15 K (kcal/mol): -1691.715945807
Atomization free energy at 298.15 K (kcal/mol): -1554.182288241