Molecule SMILES: CC(=O)N1CC2C(O)C12
Rotational constants A, B, C (GHz): 2.78897, 1.48988, 1.29514
Dipole moment mu (Debye): 2.5943
Isotropic polarizability alpha (Bohr^3): 72.18
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 1046.8989
Zero-point vibrational energy (Hartree): 0.147021
Internal energy at 0 K (Hartree): -439.072913
Internal energy at 298.15 K (Hartree): -439.064252
Enthalpy at 298.15 K (Hartree): -439.063307
Free energy at 298.15 K (Hartree): -439.106562
Heat capacity at 298.15 K (cal/mol K): 32.052
Atomization energy at 0 K (kcal/mol): -1742.4701287451
Atomization energy at 298.15 K (kcal/mol): -1753.032987742
Atomization enthalpy at 298.15 K (kcal/mol): -1763.108272246
Atomization free energy at 298.15 K (kcal/mol): -1620.451631204