Molecule SMILES: OCC1C(O)C11CCC1
Rotational constants A, B, C (GHz): 3.24723, 1.06479, 1.00111
Dipole moment mu (Debye): 2.2124
Isotropic polarizability alpha (Bohr^3): 79.62
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0582
HOMO-LUMO gap (Hartree): 0.3013
Electronic spatial extent r2 (Bohr^2): 1295.1019
Zero-point vibrational energy (Hartree): 0.182342
Internal energy at 0 K (Hartree): -424.188775
Internal energy at 298.15 K (Hartree): -424.179581
Enthalpy at 298.15 K (Hartree): -424.178637
Free energy at 298.15 K (Hartree): -424.222701
Heat capacity at 298.15 K (cal/mol K): 35.078
Atomization energy at 0 K (kcal/mol): -1963.4361279331
Atomization energy at 298.15 K (kcal/mol): -1976.330810374
Atomization enthalpy at 298.15 K (kcal/mol): -1988.185710402
Atomization free energy at 298.15 K (kcal/mol): -1821.843114646