Molecule SMILES: OCCC1C2OC1C2O
Rotational constants A, B, C (GHz): 3.83238, 0.83882, 0.76942
Dipole moment mu (Debye): 3.0534
Isotropic polarizability alpha (Bohr^3): 72.24
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0612
HOMO-LUMO gap (Hartree): 0.3013
Electronic spatial extent r2 (Bohr^2): 1495.2366
Zero-point vibrational energy (Hartree): 0.157783
Internal energy at 0 K (Hartree): -460.074969
Internal energy at 298.15 K (Hartree): -460.065934
Enthalpy at 298.15 K (Hartree): -460.06499
Free energy at 298.15 K (Hartree): -460.109293
Heat capacity at 298.15 K (cal/mol K): 33.454
Atomization energy at 0 K (kcal/mol): -1755.6886058301
Atomization energy at 298.15 K (kcal/mol): -1766.9053292051
Atomization enthalpy at 298.15 K (kcal/mol): -1777.5742372231
Atomization free energy at 298.15 K (kcal/mol): -1627.4602792251