Molecule SMILES: CCC1OCCC1O
Rotational constants A, B, C (GHz): 3.32988, 1.61458, 1.26003
Dipole moment mu (Debye): 2.6331
Isotropic polarizability alpha (Bohr^3): 71.24
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0648
HOMO-LUMO gap (Hartree): 0.3026
Electronic spatial extent r2 (Bohr^2): 1038.9553
Zero-point vibrational energy (Hartree): 0.177125
Internal energy at 0 K (Hartree): -386.148918
Internal energy at 298.15 K (Hartree): -386.140264
Enthalpy at 298.15 K (Hartree): -386.13932
Free energy at 298.15 K (Hartree): -386.182234
Heat capacity at 298.15 K (cal/mol K): 31.881
Atomization energy at 0 K (kcal/mol): -1842.273552668
Atomization energy at 298.15 K (kcal/mol): -1854.617909716
Atomization enthalpy at 298.15 K (kcal/mol): -1865.880441248
Atomization free energy at 298.15 K (kcal/mol): -1709.424877296