Molecule SMILES: C1CC23COC12CCO3
Rotational constants A, B, C (GHz): 2.44966, 1.87333, 1.79235
Dipole moment mu (Debye): 0.9152
Isotropic polarizability alpha (Bohr^3): 73.16
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0589
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 915.502
Zero-point vibrational energy (Hartree): 0.160896
Internal energy at 0 K (Hartree): -422.988661
Internal energy at 298.15 K (Hartree): -422.98152
Enthalpy at 298.15 K (Hartree): -422.980576
Free energy at 298.15 K (Hartree): -423.019916
Heat capacity at 298.15 K (cal/mol K): 29.147
Atomization energy at 0 K (kcal/mol): -1838.2054118211
Atomization energy at 298.15 K (kcal/mol): -1850.611264751
Atomization enthalpy at 298.15 K (kcal/mol): -1861.280172769
Atomization free energy at 298.15 K (kcal/mol): -1708.3072837671