Molecule SMILES: CCN(CC#N)C(=O)C
Rotational constants A, B, C (GHz): 1.87235, 1.33462, 0.9025
Dipole moment mu (Debye): 3.5379
Isotropic polarizability alpha (Bohr^3): 77.27
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 1340.7118
Zero-point vibrational energy (Hartree): 0.157401
Internal energy at 0 K (Hartree): -419.251124
Internal energy at 298.15 K (Hartree): -419.240731
Enthalpy at 298.15 K (Hartree): -419.239787
Free energy at 298.15 K (Hartree): -419.288201
Heat capacity at 298.15 K (cal/mol K): 35.833
Atomization energy at 0 K (kcal/mol): -1842.028196649
Atomization energy at 298.15 K (kcal/mol): -1852.392762802
Atomization enthalpy at 298.15 K (kcal/mol): -1863.06167082
Atomization free energy at 298.15 K (kcal/mol): -1715.423235827