Molecule SMILES: C1C2OC3OCCC3C12
Rotational constants A, B, C (GHz): 2.9801, 1.74021, 1.44194
Dipole moment mu (Debye): 2.6669
Isotropic polarizability alpha (Bohr^3): 72.8
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.3164
Electronic spatial extent r2 (Bohr^2): 959.6046
Zero-point vibrational energy (Hartree): 0.162487
Internal energy at 0 K (Hartree): -423.024601
Internal energy at 298.15 K (Hartree): -423.017699
Enthalpy at 298.15 K (Hartree): -423.016755
Free energy at 298.15 K (Hartree): -423.056119
Heat capacity at 298.15 K (cal/mol K): 28.015
Atomization energy at 0 K (kcal/mol): -1860.7580852811
Atomization energy at 298.15 K (kcal/mol): -1873.313912862
Atomization enthalpy at 298.15 K (kcal/mol): -1883.98282088
Atomization free energy at 298.15 K (kcal/mol): -1731.024992094