Molecule SMILES: CC(=O)C1CCO1
Rotational constants A, B, C (GHz): 4.96046, 2.13479, 1.64374
Dipole moment mu (Debye): 1.6335
Isotropic polarizability alpha (Bohr^3): 57.03
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 762.8976
Zero-point vibrational energy (Hartree): 0.1235
Internal energy at 0 K (Hartree): -345.652182
Internal energy at 298.15 K (Hartree): -345.644682
Enthalpy at 298.15 K (Hartree): -345.643738
Free energy at 298.15 K (Hartree): -345.685298
Heat capacity at 298.15 K (cal/mol K): 25.441
Atomization energy at 0 K (kcal/mol): -1435.10053282
Atomization energy at 298.15 K (kcal/mol): -1443.725644025
Atomization enthalpy at 298.15 K (kcal/mol): -1452.023823041
Atomization free energy at 298.15 K (kcal/mol): -1337.995397597