Molecule SMILES: O=C1COC1CC1CO1
Rotational constants A, B, C (GHz): 4.01539, 0.8713, 0.77872
Dipole moment mu (Debye): 1.8872
Isotropic polarizability alpha (Bohr^3): 70.12
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): -0.0351
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1441.9039
Zero-point vibrational energy (Hartree): 0.133932
Internal energy at 0 K (Hartree): -458.928979
Internal energy at 298.15 K (Hartree): -458.920383
Enthalpy at 298.15 K (Hartree): -458.919439
Free energy at 298.15 K (Hartree): -458.963676
Heat capacity at 298.15 K (cal/mol K): 30.385
Atomization energy at 0 K (kcal/mol): -1664.4211868341
Atomization energy at 298.15 K (kcal/mol): -1674.136281172
Atomization enthalpy at 298.15 K (kcal/mol): -1683.61919718
Atomization free energy at 298.15 K (kcal/mol): -1549.797882858