Molecule SMILES: OCC1OC11CC(=O)C1
Rotational constants A, B, C (GHz): 5.04354, 0.82181, 0.77361
Dipole moment mu (Debye): 0.8602
Isotropic polarizability alpha (Bohr^3): 69.58
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1440.7227
Zero-point vibrational energy (Hartree): 0.133036
Internal energy at 0 K (Hartree): -458.940191
Internal energy at 298.15 K (Hartree): -458.931399
Enthalpy at 298.15 K (Hartree): -458.930454
Free energy at 298.15 K (Hartree): -458.974567
Heat capacity at 298.15 K (cal/mol K): 32.295
Atomization energy at 0 K (kcal/mol): -1671.4568177421
Atomization energy at 298.15 K (kcal/mol): -1681.048920316
Atomization enthalpy at 298.15 K (kcal/mol): -1690.531208815
Atomization free energy at 298.15 K (kcal/mol): -1556.632083377