Molecule SMILES: C1C2OC3COCC3C12
Rotational constants A, B, C (GHz): 2.89029, 1.78754, 1.49226
Dipole moment mu (Debye): 1.9814
Isotropic polarizability alpha (Bohr^3): 73.17
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 944.8674
Zero-point vibrational energy (Hartree): 0.162458
Internal energy at 0 K (Hartree): -423.017028
Internal energy at 298.15 K (Hartree): -423.010177
Enthalpy at 298.15 K (Hartree): -423.009233
Free energy at 298.15 K (Hartree): -423.048363
Heat capacity at 298.15 K (cal/mol K): 27.904
Atomization energy at 0 K (kcal/mol): -1856.005959624
Atomization energy at 298.15 K (kcal/mol): -1868.593790164
Atomization enthalpy at 298.15 K (kcal/mol): -1879.262698182
Atomization free energy at 298.15 K (kcal/mol): -1726.1580322901