Molecule SMILES: OCC12OC3C4C(C14)C23
Rotational constants A, B, C (GHz): 3.8263, 1.52233, 1.38319
Dipole moment mu (Debye): 2.2409
Isotropic polarizability alpha (Bohr^3): 69.73
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3315
Electronic spatial extent r2 (Bohr^2): 954.0146
Zero-point vibrational energy (Hartree): 0.136736
Internal energy at 0 K (Hartree): -421.73714
Internal energy at 298.15 K (Hartree): -421.730343
Enthalpy at 298.15 K (Hartree): -421.729399
Free energy at 298.15 K (Hartree): -421.768286
Heat capacity at 298.15 K (cal/mol K): 27.82
Atomization energy at 0 K (kcal/mol): -1680.7163405461
Atomization energy at 298.15 K (kcal/mol): -1691.560951084
Atomization enthalpy at 298.15 K (kcal/mol): -1701.043867092
Atomization free energy at 298.15 K (kcal/mol): -1564.120775783