Molecule SMILES: CC(=O)C12CC(N1)C2O
Rotational constants A, B, C (GHz): 2.51772, 1.51558, 1.20218
Dipole moment mu (Debye): 2.3702
Isotropic polarizability alpha (Bohr^3): 73.28
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1081.2116
Zero-point vibrational energy (Hartree): 0.146989
Internal energy at 0 K (Hartree): -439.033812
Internal energy at 298.15 K (Hartree): -439.025414
Enthalpy at 298.15 K (Hartree): -439.02447
Free energy at 298.15 K (Hartree): -439.067117
Heat capacity at 298.15 K (cal/mol K): 31.901
Atomization energy at 0 K (kcal/mol): -1717.9338993361
Atomization energy at 298.15 K (kcal/mol): -1728.6617932001
Atomization enthalpy at 298.15 K (kcal/mol): -1738.737705213
Atomization free energy at 298.15 K (kcal/mol): -1595.699538699