Molecule SMILES: OCCC1OC1C1CO1
Rotational constants A, B, C (GHz): 3.13337, 0.89765, 0.78041
Dipole moment mu (Debye): 2.6575
Isotropic polarizability alpha (Bohr^3): 72.19
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3296
Electronic spatial extent r2 (Bohr^2): 1486.2914
Zero-point vibrational energy (Hartree): 0.157649
Internal energy at 0 K (Hartree): -460.105786
Internal energy at 298.15 K (Hartree): -460.096418
Enthalpy at 298.15 K (Hartree): -460.095474
Free energy at 298.15 K (Hartree): -460.141041
Heat capacity at 298.15 K (cal/mol K): 33.38
Atomization energy at 0 K (kcal/mol): -1775.0265506831
Atomization energy at 298.15 K (kcal/mol): -1786.0343135611
Atomization enthalpy at 298.15 K (kcal/mol): -1796.7032215791
Atomization free energy at 298.15 K (kcal/mol): -1647.382434957