Molecule SMILES: O=C1OCC11CO1
Rotational constants A, B, C (GHz): 4.65999, 2.74027, 1.97677
Dipole moment mu (Debye): 3.9226
Isotropic polarizability alpha (Bohr^3): 47.31
HOMO energy (Hartree): -0.2787
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 620.8066
Zero-point vibrational energy (Hartree): 0.078248
Internal energy at 0 K (Hartree): -380.379743
Internal energy at 298.15 K (Hartree): -380.373998
Enthalpy at 298.15 K (Hartree): -380.373053
Free energy at 298.15 K (Hartree): -380.409415
Heat capacity at 298.15 K (cal/mol K): 20.488
Atomization energy at 0 K (kcal/mol): -1128.1519954341
Atomization energy at 298.15 K (kcal/mol): -1134.323546449
Atomization enthalpy at 298.15 K (kcal/mol): -1140.249113936
Atomization free energy at 298.15 K (kcal/mol): -1055.371619087