Molecule SMILES: OCCC1C2C3OC2C13
Rotational constants A, B, C (GHz): 5.676, 0.79522, 0.79034
Dipole moment mu (Debye): 2.4656
Isotropic polarizability alpha (Bohr^3): 75.09
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.304
Electronic spatial extent r2 (Bohr^2): 1468.3908
Zero-point vibrational energy (Hartree): 0.158521
Internal energy at 0 K (Hartree): -422.917401
Internal energy at 298.15 K (Hartree): -422.90922
Enthalpy at 298.15 K (Hartree): -422.908275
Free energy at 298.15 K (Hartree): -422.950864
Heat capacity at 298.15 K (cal/mol K): 30.986
Atomization energy at 0 K (kcal/mol): -1793.4891204811
Atomization energy at 298.15 K (kcal/mol): -1805.242364051
Atomization enthalpy at 298.15 K (kcal/mol): -1815.91064456
Atomization free energy at 298.15 K (kcal/mol): -1664.9765322991