Molecule SMILES: OCC1CC(=O)CCO1
Rotational constants A, B, C (GHz): 3.28099, 1.0693, 0.85901
Dipole moment mu (Debye): 1.8892
Isotropic polarizability alpha (Bohr^3): 72.48
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1325.2217
Zero-point vibrational energy (Hartree): 0.159717
Internal energy at 0 K (Hartree): -460.186374
Internal energy at 298.15 K (Hartree): -460.177765
Enthalpy at 298.15 K (Hartree): -460.176821
Free energy at 298.15 K (Hartree): -460.21996
Heat capacity at 298.15 K (cal/mol K): 32.37
Atomization energy at 0 K (kcal/mol): -1825.5962459751
Atomization energy at 298.15 K (kcal/mol): -1837.080288184
Atomization enthalpy at 298.15 K (kcal/mol): -1847.749196202
Atomization free energy at 298.15 K (kcal/mol): -1696.9048177281