Molecule SMILES: OCC(=O)C1CCO1
Rotational constants A, B, C (GHz): 4.23775, 1.33721, 1.13871
Dipole moment mu (Debye): 3.4037
Isotropic polarizability alpha (Bohr^3): 61.09
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1043.9925
Zero-point vibrational energy (Hartree): 0.129096
Internal energy at 0 K (Hartree): -420.864344
Internal energy at 298.15 K (Hartree): -420.856177
Enthalpy at 298.15 K (Hartree): -420.855233
Free energy at 298.15 K (Hartree): -420.898294
Heat capacity at 298.15 K (cal/mol K): 28.414
Atomization energy at 0 K (kcal/mol): -1527.7101935671
Atomization energy at 298.15 K (kcal/mol): -1536.805309013
Atomization enthalpy at 298.15 K (kcal/mol): -1545.695856525
Atomization free energy at 298.15 K (kcal/mol): -1421.745258773