Molecule SMILES: CC(N)(CC(N)=O)C#N
Rotational constants A, B, C (GHz): 2.9711, 1.02311, 0.93188
Dipole moment mu (Debye): 4.5079
Isotropic polarizability alpha (Bohr^3): 73.4
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2607
Electronic spatial extent r2 (Bohr^2): 1294.8287
Zero-point vibrational energy (Hartree): 0.147155
Internal energy at 0 K (Hartree): -435.314608
Internal energy at 298.15 K (Hartree): -435.304743
Enthalpy at 298.15 K (Hartree): -435.303799
Free energy at 298.15 K (Hartree): -435.349381
Heat capacity at 298.15 K (cal/mol K): 36.345
Atomization energy at 0 K (kcal/mol): -1733.260806661
Atomization energy at 298.15 K (kcal/mol): -1743.067517313
Atomization enthalpy at 298.15 K (kcal/mol): -1753.1434293261
Atomization free energy at 298.15 K (kcal/mol): -1611.58743907