Molecule SMILES: OC1CCC(=O)C1
Rotational constants A, B, C (GHz): 5.59112, 1.96604, 1.53851
Dipole moment mu (Debye): 2.2377
Isotropic polarizability alpha (Bohr^3): 56.85
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 771.382
Zero-point vibrational energy (Hartree): 0.125144
Internal energy at 0 K (Hartree): -345.686487
Internal energy at 298.15 K (Hartree): -345.679746
Enthalpy at 298.15 K (Hartree): -345.678801
Free energy at 298.15 K (Hartree): -345.717243
Heat capacity at 298.15 K (cal/mol K): 25.187
Atomization energy at 0 K (kcal/mol): -1456.627229065
Atomization energy at 298.15 K (kcal/mol): -1465.728619601
Atomization enthalpy at 298.15 K (kcal/mol): -1474.026171108
Atomization free energy at 298.15 K (kcal/mol): -1358.041172602