Molecule SMILES: CC(O)C(=O)C1CCO1
Rotational constants A, B, C (GHz): 3.40917, 0.97673, 0.92256
Dipole moment mu (Debye): 3.1556
Isotropic polarizability alpha (Bohr^3): 72.32
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0346
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1352.5185
Zero-point vibrational energy (Hartree): 0.157345
Internal energy at 0 K (Hartree): -460.153506
Internal energy at 298.15 K (Hartree): -460.143949
Enthalpy at 298.15 K (Hartree): -460.143005
Free energy at 298.15 K (Hartree): -460.189289
Heat capacity at 298.15 K (cal/mol K): 33.818
Atomization energy at 0 K (kcal/mol): -1804.9712801631
Atomization energy at 298.15 K (kcal/mol): -1815.86044384
Atomization enthalpy at 298.15 K (kcal/mol): -1826.529351858
Atomization free energy at 298.15 K (kcal/mol): -1677.658489189