Molecule SMILES: OC12C3C4C3C1OCC24
Rotational constants A, B, C (GHz): 2.47162, 2.219, 1.7862
Dipole moment mu (Debye): 0.706
Isotropic polarizability alpha (Bohr^3): 69.34
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.2971
Electronic spatial extent r2 (Bohr^2): 843.9044
Zero-point vibrational energy (Hartree): 0.137475
Internal energy at 0 K (Hartree): -421.773083
Internal energy at 298.15 K (Hartree): -421.766404
Enthalpy at 298.15 K (Hartree): -421.76546
Free energy at 298.15 K (Hartree): -421.803807
Heat capacity at 298.15 K (cal/mol K): 27.54
Atomization energy at 0 K (kcal/mol): -1703.2708965331
Atomization energy at 298.15 K (kcal/mol): -1714.1895531331
Atomization enthalpy at 298.15 K (kcal/mol): -1723.672469141
Atomization free energy at 298.15 K (kcal/mol): -1586.4105229721