Molecule SMILES: C1CNCC(=O)CN1
Rotational constants A, B, C (GHz): 3.13591, 1.92755, 1.33172
Dipole moment mu (Debye): 2.4491
Isotropic polarizability alpha (Bohr^3): 68.46
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.1941
Electronic spatial extent r2 (Bohr^2): 932.072
Zero-point vibrational energy (Hartree): 0.156666
Internal energy at 0 K (Hartree): -381.115715
Internal energy at 298.15 K (Hartree): -381.108059
Enthalpy at 298.15 K (Hartree): -381.107115
Free energy at 298.15 K (Hartree): -381.14811
Heat capacity at 298.15 K (cal/mol K): 28.817
Atomization energy at 0 K (kcal/mol): -1660.9058814161
Atomization energy at 298.15 K (kcal/mol): -1672.098759449
Atomization enthalpy at 298.15 K (kcal/mol): -1682.175298971
Atomization free energy at 298.15 K (kcal/mol): -1540.490041861