Molecule SMILES: CC(CC#N)NC=O
Rotational constants A, B, C (GHz): 2.47144, 1.58661, 1.08611
Dipole moment mu (Debye): 5.6112
Isotropic polarizability alpha (Bohr^3): 66.23
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2805
Electronic spatial extent r2 (Bohr^2): 1084.4153
Zero-point vibrational energy (Hartree): 0.129528
Internal energy at 0 K (Hartree): -379.96706
Internal energy at 298.15 K (Hartree): -379.958086
Enthalpy at 298.15 K (Hartree): -379.957142
Free energy at 298.15 K (Hartree): -380.002489
Heat capacity at 298.15 K (cal/mol K): 30.648
Atomization energy at 0 K (kcal/mol): -1567.966150935
Atomization energy at 298.15 K (kcal/mol): -1576.554866618
Atomization enthalpy at 298.15 K (kcal/mol): -1585.44541413
Atomization free energy at 298.15 K (kcal/mol): -1462.8251354581