Molecule SMILES: CC(C#N)C(=O)N(C)C
Rotational constants A, B, C (GHz): 2.22315, 1.34789, 0.96446
Dipole moment mu (Debye): 3.7319
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 1277.8074
Zero-point vibrational energy (Hartree): 0.157317
Internal energy at 0 K (Hartree): -419.251677
Internal energy at 298.15 K (Hartree): -419.241037
Enthalpy at 298.15 K (Hartree): -419.240093
Free energy at 298.15 K (Hartree): -419.288072
Heat capacity at 298.15 K (cal/mol K): 36.407
Atomization energy at 0 K (kcal/mol): -1842.375209126
Atomization energy at 298.15 K (kcal/mol): -1852.584780556
Atomization enthalpy at 298.15 K (kcal/mol): -1863.253688574
Atomization free energy at 298.15 K (kcal/mol): -1715.342287166