Molecule SMILES: CC1OC2OC3CC2C13
Rotational constants A, B, C (GHz): 3.2189, 1.71914, 1.60766
Dipole moment mu (Debye): 2.4049
Isotropic polarizability alpha (Bohr^3): 73.32
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.088
HOMO-LUMO gap (Hartree): 0.3274
Electronic spatial extent r2 (Bohr^2): 926.9257
Zero-point vibrational energy (Hartree): 0.162061
Internal energy at 0 K (Hartree): -423.017867
Internal energy at 298.15 K (Hartree): -423.011166
Enthalpy at 298.15 K (Hartree): -423.010221
Free energy at 298.15 K (Hartree): -423.048631
Heat capacity at 298.15 K (cal/mol K): 28.117
Atomization energy at 0 K (kcal/mol): -1856.5324396751
Atomization energy at 298.15 K (kcal/mol): -1869.214396565
Atomization enthalpy at 298.15 K (kcal/mol): -1879.882677074
Atomization free energy at 298.15 K (kcal/mol): -1726.3262047021