Molecule SMILES: CC(N)C(N)(CO)C#N
Rotational constants A, B, C (GHz): 2.06193, 1.27356, 1.19431
Dipole moment mu (Debye): 3.4914
Isotropic polarizability alpha (Bohr^3): 74.87
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1208.6941
Zero-point vibrational energy (Hartree): 0.170007
Internal energy at 0 K (Hartree): -436.461599
Internal energy at 298.15 K (Hartree): -436.450919
Enthalpy at 298.15 K (Hartree): -436.449975
Free energy at 298.15 K (Hartree): -436.496669
Heat capacity at 298.15 K (cal/mol K): 39.263
Atomization energy at 0 K (kcal/mol): -1825.156362166
Atomization energy at 298.15 K (kcal/mol): -1836.228758471
Atomization enthalpy at 298.15 K (kcal/mol): -1847.490662494
Atomization free energy at 298.15 K (kcal/mol): -1690.298402976