Molecule SMILES: CC(C)(CC(=O)N)C#N
Rotational constants A, B, C (GHz): 2.89619, 1.01829, 0.90646
Dipole moment mu (Debye): 4.2168
Isotropic polarizability alpha (Bohr^3): 76.07
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 1339.5391
Zero-point vibrational energy (Hartree): 0.156996
Internal energy at 0 K (Hartree): -419.26832
Internal energy at 298.15 K (Hartree): -419.257697
Enthalpy at 298.15 K (Hartree): -419.256753
Free energy at 298.15 K (Hartree): -419.305279
Heat capacity at 298.15 K (cal/mol K): 37.839
Atomization energy at 0 K (kcal/mol): -1852.8188414131
Atomization energy at 298.15 K (kcal/mol): -1863.0390804961
Atomization enthalpy at 298.15 K (kcal/mol): -1873.7079885141
Atomization free energy at 298.15 K (kcal/mol): -1726.139834529