Molecule SMILES: O=C1OCC2CCC1O2
Rotational constants A, B, C (GHz): 2.66336, 1.84476, 1.45569
Dipole moment mu (Debye): 4.1297
Isotropic polarizability alpha (Bohr^3): 66.73
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 933.125
Zero-point vibrational energy (Hartree): 0.13902
Internal energy at 0 K (Hartree): -459.008265
Internal energy at 298.15 K (Hartree): -459.001291
Enthalpy at 298.15 K (Hartree): -459.000347
Free energy at 298.15 K (Hartree): -459.039879
Heat capacity at 298.15 K (cal/mol K): 27.111
Atomization energy at 0 K (kcal/mol): -1714.1738654081
Atomization energy at 298.15 K (kcal/mol): -1724.9067793441
Atomization enthalpy at 298.15 K (kcal/mol): -1734.389695352
Atomization free energy at 298.15 K (kcal/mol): -1597.615951185