Molecule SMILES: CC(O)C(=O)NCC#N
Rotational constants A, B, C (GHz): 3.48875, 0.82491, 0.72792
Dipole moment mu (Debye): 2.8965
Isotropic polarizability alpha (Bohr^3): 70.56
HOMO energy (Hartree): -0.2728
LUMO energy (Hartree): -0.0061
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1524.2526
Zero-point vibrational energy (Hartree): 0.134385
Internal energy at 0 K (Hartree): -455.186804
Internal energy at 298.15 K (Hartree): -455.176865
Enthalpy at 298.15 K (Hartree): -455.175921
Free energy at 298.15 K (Hartree): -455.223213
Heat capacity at 298.15 K (cal/mol K): 34.557
Atomization energy at 0 K (kcal/mol): -1665.33358492
Atomization energy at 298.15 K (kcal/mol): -1674.205307162
Atomization enthalpy at 298.15 K (kcal/mol): -1683.68822317
Atomization free energy at 298.15 K (kcal/mol): -1551.4243861861