Molecule SMILES: CCC(C#N)C(=O)NC
Rotational constants A, B, C (GHz): 2.44553, 1.11378, 0.80656
Dipole moment mu (Debye): 0.8344
Isotropic polarizability alpha (Bohr^3): 78.09
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 1445.3215
Zero-point vibrational energy (Hartree): 0.15796
Internal energy at 0 K (Hartree): -419.264058
Internal energy at 298.15 K (Hartree): -419.25349
Enthalpy at 298.15 K (Hartree): -419.252546
Free energy at 298.15 K (Hartree): -419.300974
Heat capacity at 298.15 K (cal/mol K): 36.165
Atomization energy at 0 K (kcal/mol): -1850.144398055
Atomization energy at 298.15 K (kcal/mol): -1860.3991501331
Atomization enthalpy at 298.15 K (kcal/mol): -1871.068058151
Atomization free energy at 298.15 K (kcal/mol): -1723.438408284