Molecule SMILES: CC(=O)C1CNC(=O)C1
Rotational constants A, B, C (GHz): 3.89651, 0.98168, 0.86812
Dipole moment mu (Debye): 4.8799
Isotropic polarizability alpha (Bohr^3): 72.79
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1335.8772
Zero-point vibrational energy (Hartree): 0.147566
Internal energy at 0 K (Hartree): -439.155207
Internal energy at 298.15 K (Hartree): -439.146195
Enthalpy at 298.15 K (Hartree): -439.145251
Free energy at 298.15 K (Hartree): -439.190337
Heat capacity at 298.15 K (cal/mol K): 32.223
Atomization energy at 0 K (kcal/mol): -1794.1103543911
Atomization energy at 298.15 K (kcal/mol): -1804.452957729
Atomization enthalpy at 298.15 K (kcal/mol): -1814.528869742
Atomization free energy at 298.15 K (kcal/mol): -1673.0211976791