Molecule SMILES: O=CC1OCC11CCO1
Rotational constants A, B, C (GHz): 2.83925, 1.35242, 1.10215
Dipole moment mu (Debye): 3.5137
Isotropic polarizability alpha (Bohr^3): 69.18
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0342
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1117.4155
Zero-point vibrational energy (Hartree): 0.134167
Internal energy at 0 K (Hartree): -458.922013
Internal energy at 298.15 K (Hartree): -458.913596
Enthalpy at 298.15 K (Hartree): -458.912652
Free energy at 298.15 K (Hartree): -458.956377
Heat capacity at 298.15 K (cal/mol K): 29.72
Atomization energy at 0 K (kcal/mol): -1660.0499591401
Atomization energy at 298.15 K (kcal/mol): -1669.877377589
Atomization enthalpy at 298.15 K (kcal/mol): -1679.360293597
Atomization free energy at 298.15 K (kcal/mol): -1545.217694667