Molecule SMILES: OC1CNCC(=O)C1=O
Rotational constants A, B, C (GHz): 2.26513, 1.70202, 1.05271
Dipole moment mu (Debye): 2.733
Isotropic polarizability alpha (Bohr^3): 66.7
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0818
HOMO-LUMO gap (Hartree): 0.1543
Electronic spatial extent r2 (Bohr^2): 1090.2229
Zero-point vibrational energy (Hartree): 0.124536
Internal energy at 0 K (Hartree): -475.038271
Internal energy at 298.15 K (Hartree): -475.030112
Enthalpy at 298.15 K (Hartree): -475.029168
Free energy at 298.15 K (Hartree): -475.071278
Heat capacity at 298.15 K (cal/mol K): 30.396
Atomization energy at 0 K (kcal/mol): -1584.3987291181
Atomization energy at 298.15 K (kcal/mol): -1593.498864636
Atomization enthalpy at 298.15 K (kcal/mol): -1602.388784639
Atomization free energy at 298.15 K (kcal/mol): -1475.0923088991