Molecule SMILES: CC(=O)C(=O)N1CCC1
Rotational constants A, B, C (GHz): 3.35276, 1.16906, 0.88595
Dipole moment mu (Debye): 2.0474
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): -0.056
HOMO-LUMO gap (Hartree): 0.1759
Electronic spatial extent r2 (Bohr^2): 1302.9878
Zero-point vibrational energy (Hartree): 0.146232
Internal energy at 0 K (Hartree): -439.118588
Internal energy at 298.15 K (Hartree): -439.109114
Enthalpy at 298.15 K (Hartree): -439.10817
Free energy at 298.15 K (Hartree): -439.154067
Heat capacity at 298.15 K (cal/mol K): 32.703
Atomization energy at 0 K (kcal/mol): -1771.13160232
Atomization energy at 298.15 K (kcal/mol): -1781.1842965
Atomization enthalpy at 298.15 K (kcal/mol): -1791.260208513
Atomization free energy at 298.15 K (kcal/mol): -1650.261446249