Molecule SMILES: CC1OC11C(O)CC1O
Rotational constants A, B, C (GHz): 2.02249, 1.60976, 1.1132
Dipole moment mu (Debye): 2.5833
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.05
HOMO-LUMO gap (Hartree): 0.2952
Electronic spatial extent r2 (Bohr^2): 1155.8353
Zero-point vibrational energy (Hartree): 0.157002
Internal energy at 0 K (Hartree): -460.126635
Internal energy at 298.15 K (Hartree): -460.117303
Enthalpy at 298.15 K (Hartree): -460.116359
Free energy at 298.15 K (Hartree): -460.160404
Heat capacity at 298.15 K (cal/mol K): 35.176
Atomization energy at 0 K (kcal/mol): -1788.1094858241
Atomization energy at 298.15 K (kcal/mol): -1799.139839026
Atomization enthalpy at 298.15 K (kcal/mol): -1809.808747044
Atomization free energy at 298.15 K (kcal/mol): -1659.532891724