Molecule SMILES: C1C2OCCC3OC3C12
Rotational constants A, B, C (GHz): 2.44171, 1.99969, 1.38328
Dipole moment mu (Debye): 2.6274
Isotropic polarizability alpha (Bohr^3): 74.63
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.3156
Electronic spatial extent r2 (Bohr^2): 977.2662
Zero-point vibrational energy (Hartree): 0.160972
Internal energy at 0 K (Hartree): -422.986193
Internal energy at 298.15 K (Hartree): -422.978861
Enthalpy at 298.15 K (Hartree): -422.977917
Free energy at 298.15 K (Hartree): -423.017678
Heat capacity at 298.15 K (cal/mol K): 29.525
Atomization energy at 0 K (kcal/mol): -1836.6567196091
Atomization energy at 298.15 K (kcal/mol): -1848.9427183201
Atomization enthalpy at 298.15 K (kcal/mol): -1859.611626338
Atomization free energy at 298.15 K (kcal/mol): -1706.902918625