Molecule SMILES: C1C2OCCC3OC2C13
Rotational constants A, B, C (GHz): 2.40616, 2.16751, 1.73501
Dipole moment mu (Debye): 2.4213
Isotropic polarizability alpha (Bohr^3): 73.18
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.299
Electronic spatial extent r2 (Bohr^2): 888.7585
Zero-point vibrational energy (Hartree): 0.162739
Internal energy at 0 K (Hartree): -422.98234
Internal energy at 298.15 K (Hartree): -422.975783
Enthalpy at 298.15 K (Hartree): -422.974839
Free energy at 298.15 K (Hartree): -423.012956
Heat capacity at 298.15 K (cal/mol K): 27.572
Atomization energy at 0 K (kcal/mol): -1834.2389274321
Atomization energy at 298.15 K (kcal/mol): -1847.011245618
Atomization enthalpy at 298.15 K (kcal/mol): -1857.680153636
Atomization free energy at 298.15 K (kcal/mol): -1703.939821127