Molecule SMILES: O=C1COC2OCCC12
Rotational constants A, B, C (GHz): 2.54008, 1.8507, 1.29577
Dipole moment mu (Debye): 1.329
Isotropic polarizability alpha (Bohr^3): 66.65
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 976.723
Zero-point vibrational energy (Hartree): 0.137649
Internal energy at 0 K (Hartree): -458.994829
Internal energy at 298.15 K (Hartree): -458.987522
Enthalpy at 298.15 K (Hartree): -458.986578
Free energy at 298.15 K (Hartree): -459.027327
Heat capacity at 298.15 K (cal/mol K): 27.596
Atomization energy at 0 K (kcal/mol): -1705.742654484
Atomization energy at 298.15 K (kcal/mol): -1716.266607923
Atomization enthalpy at 298.15 K (kcal/mol): -1725.749523931
Atomization free energy at 298.15 K (kcal/mol): -1589.739458217