Molecule SMILES: C(CO)NC(C#N)C#N
Rotational constants A, B, C (GHz): 2.37381, 0.93341, 0.76388
Dipole moment mu (Debye): 5.5165
Isotropic polarizability alpha (Bohr^3): 70.76
HOMO energy (Hartree): -0.2723
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 1479.1606
Zero-point vibrational energy (Hartree): 0.12351
Internal energy at 0 K (Hartree): -434.058403
Internal energy at 298.15 K (Hartree): -434.048647
Enthalpy at 298.15 K (Hartree): -434.047703
Free energy at 298.15 K (Hartree): -434.094144
Heat capacity at 298.15 K (cal/mol K): 33.319
Atomization energy at 0 K (kcal/mol): -1572.83248323
Atomization energy at 298.15 K (kcal/mol): -1580.9304868751
Atomization enthalpy at 298.15 K (kcal/mol): -1589.820406878
Atomization free energy at 298.15 K (kcal/mol): -1465.137506123