Molecule SMILES: CC(C#N)(C#N)C(=O)N
Rotational constants A, B, C (GHz): 1.79547, 1.63253, 1.29346
Dipole moment mu (Debye): 2.888
Isotropic polarizability alpha (Bohr^3): 67.12
HOMO energy (Hartree): -0.2922
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.2659
Electronic spatial extent r2 (Bohr^2): 1056.0131
Zero-point vibrational energy (Hartree): 0.09924
Internal energy at 0 K (Hartree): -432.917692
Internal energy at 298.15 K (Hartree): -432.908208
Enthalpy at 298.15 K (Hartree): -432.907264
Free energy at 298.15 K (Hartree): -432.952602
Heat capacity at 298.15 K (cal/mol K): 33.149
Atomization energy at 0 K (kcal/mol): -1484.877684245
Atomization energy at 298.15 K (kcal/mol): -1491.36926485
Atomization enthalpy at 298.15 K (kcal/mol): -1499.073192843
Atomization free energy at 298.15 K (kcal/mol): -1390.032208931