Molecule SMILES: O=CC(=O)CC1CCO1
Rotational constants A, B, C (GHz): 2.822, 1.09484, 0.92967
Dipole moment mu (Debye): 2.677
Isotropic polarizability alpha (Bohr^3): 69.64
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0928
HOMO-LUMO gap (Hartree): 0.1546
Electronic spatial extent r2 (Bohr^2): 1286.2317
Zero-point vibrational energy (Hartree): 0.133815
Internal energy at 0 K (Hartree): -458.957161
Internal energy at 298.15 K (Hartree): -458.948033
Enthalpy at 298.15 K (Hartree): -458.947089
Free energy at 298.15 K (Hartree): -458.993387
Heat capacity at 298.15 K (cal/mol K): 31.028
Atomization energy at 0 K (kcal/mol): -1682.1056454721
Atomization energy at 298.15 K (kcal/mol): -1691.486905022
Atomization enthalpy at 298.15 K (kcal/mol): -1700.96982103
Atomization free energy at 298.15 K (kcal/mol): -1568.441802757