Molecule SMILES: OC1CC2CN2C(=O)C1
Rotational constants A, B, C (GHz): 2.6612, 1.51501, 1.06864
Dipole moment mu (Debye): 3.0901
Isotropic polarizability alpha (Bohr^3): 72.26
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2468
Electronic spatial extent r2 (Bohr^2): 1113.2022
Zero-point vibrational energy (Hartree): 0.148771
Internal energy at 0 K (Hartree): -439.094016
Internal energy at 298.15 K (Hartree): -439.086034
Enthalpy at 298.15 K (Hartree): -439.085089
Free energy at 298.15 K (Hartree): -439.126698
Heat capacity at 298.15 K (cal/mol K): 30.802
Atomization energy at 0 K (kcal/mol): -1755.7124511721
Atomization energy at 298.15 K (kcal/mol): -1766.7013887801
Atomization enthalpy at 298.15 K (kcal/mol): -1776.776673284
Atomization free energy at 298.15 K (kcal/mol): -1633.087152428