Molecule SMILES: OCC1OC(=O)C11CC1
Rotational constants A, B, C (GHz): 2.54212, 1.32942, 0.98409
Dipole moment mu (Debye): 3.3093
Isotropic polarizability alpha (Bohr^3): 69.13
HOMO energy (Hartree): -0.2742
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.276
Electronic spatial extent r2 (Bohr^2): 1197.9375
Zero-point vibrational energy (Hartree): 0.135494
Internal energy at 0 K (Hartree): -458.970616
Internal energy at 298.15 K (Hartree): -458.962151
Enthalpy at 298.15 K (Hartree): -458.961207
Free energy at 298.15 K (Hartree): -459.004086
Heat capacity at 298.15 K (cal/mol K): 31.168
Atomization energy at 0 K (kcal/mol): -1690.5487790671
Atomization energy at 298.15 K (kcal/mol): -1700.346077084
Atomization enthalpy at 298.15 K (kcal/mol): -1709.828993092
Atomization free energy at 298.15 K (kcal/mol): -1575.155521548