Molecule SMILES: OCC1CCOC(=O)C1
Rotational constants A, B, C (GHz): 2.7069, 1.14545, 0.84427
Dipole moment mu (Debye): 5.6164
Isotropic polarizability alpha (Bohr^3): 72.01
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1337.0636
Zero-point vibrational energy (Hartree): 0.159773
Internal energy at 0 K (Hartree): -460.202782
Internal energy at 298.15 K (Hartree): -460.193913
Enthalpy at 298.15 K (Hartree): -460.192968
Free energy at 298.15 K (Hartree): -460.236856
Heat capacity at 298.15 K (cal/mol K): 32.536
Atomization energy at 0 K (kcal/mol): -1835.8924136471
Atomization energy at 298.15 K (kcal/mol): -1847.2133035161
Atomization enthalpy at 298.15 K (kcal/mol): -1857.8815840251
Atomization free energy at 298.15 K (kcal/mol): -1707.5072097921