Molecule SMILES: CC(O)C(=O)N1CC1
Rotational constants A, B, C (GHz): 3.68869, 1.56159, 1.17988
Dipole moment mu (Debye): 3.7217
Isotropic polarizability alpha (Bohr^3): 65.84
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 1015.2008
Zero-point vibrational energy (Hartree): 0.140871
Internal energy at 0 K (Hartree): -400.996105
Internal energy at 298.15 K (Hartree): -400.987599
Enthalpy at 298.15 K (Hartree): -400.986655
Free energy at 298.15 K (Hartree): -401.029821
Heat capacity at 298.15 K (cal/mol K): 30.517
Atomization energy at 0 K (kcal/mol): -1598.1204684211
Atomization energy at 298.15 K (kcal/mol): -1607.89141106
Atomization enthalpy at 298.15 K (kcal/mol): -1617.374954577
Atomization free energy at 298.15 K (kcal/mol): -1485.271132388