Molecule SMILES: OCCC1CCC(=O)O1
Rotational constants A, B, C (GHz): 3.09942, 0.91479, 0.7881
Dipole moment mu (Debye): 3.5421
Isotropic polarizability alpha (Bohr^3): 71.44
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 1463.8414
Zero-point vibrational energy (Hartree): 0.159476
Internal energy at 0 K (Hartree): -460.210163
Internal energy at 298.15 K (Hartree): -460.201097
Enthalpy at 298.15 K (Hartree): -460.200152
Free energy at 298.15 K (Hartree): -460.24496
Heat capacity at 298.15 K (cal/mol K): 32.715
Atomization energy at 0 K (kcal/mol): -1840.5240575761
Atomization energy at 298.15 K (kcal/mol): -1851.721328172
Atomization enthalpy at 298.15 K (kcal/mol): -1862.389608681
Atomization free energy at 298.15 K (kcal/mol): -1712.5925427281