Molecule SMILES: C1C2OC3CCOC3C12
Rotational constants A, B, C (GHz): 3.0286, 1.75261, 1.44951
Dipole moment mu (Debye): 0.8981
Isotropic polarizability alpha (Bohr^3): 73.33
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3217
Electronic spatial extent r2 (Bohr^2): 956.2775
Zero-point vibrational energy (Hartree): 0.161992
Internal energy at 0 K (Hartree): -423.018317
Internal energy at 298.15 K (Hartree): -423.011348
Enthalpy at 298.15 K (Hartree): -423.010404
Free energy at 298.15 K (Hartree): -423.049759
Heat capacity at 298.15 K (cal/mol K): 28.2
Atomization energy at 0 K (kcal/mol): -1856.8148187251
Atomization energy at 298.15 K (kcal/mol): -1869.328603203
Atomization enthalpy at 298.15 K (kcal/mol): -1879.997511221
Atomization free energy at 298.15 K (kcal/mol): -1727.0340348541