Molecule SMILES: OC1CC2OC3CC2C13
Rotational constants A, B, C (GHz): 3.08461, 1.76108, 1.61887
Dipole moment mu (Debye): 2.2034
Isotropic polarizability alpha (Bohr^3): 72.99
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.323
Electronic spatial extent r2 (Bohr^2): 911.4495
Zero-point vibrational energy (Hartree): 0.162892
Internal energy at 0 K (Hartree): -423.013594
Internal energy at 298.15 K (Hartree): -423.007098
Enthalpy at 298.15 K (Hartree): -423.006154
Free energy at 298.15 K (Hartree): -423.044127
Heat capacity at 298.15 K (cal/mol K): 28.007
Atomization energy at 0 K (kcal/mol): -1853.8510937181
Atomization energy at 298.15 K (kcal/mol): -1866.661689953
Atomization enthalpy at 298.15 K (kcal/mol): -1877.330597971
Atomization free energy at 298.15 K (kcal/mol): -1723.4999041661