Molecule SMILES: CC(=O)N1CC(C1)C#N
Rotational constants A, B, C (GHz): 4.0834, 0.88543, 0.81002
Dipole moment mu (Debye): 3.7886
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 1405.6671
Zero-point vibrational energy (Hartree): 0.135306
Internal energy at 0 K (Hartree): -418.038584
Internal energy at 298.15 K (Hartree): -418.029299
Enthalpy at 298.15 K (Hartree): -418.028355
Free energy at 298.15 K (Hartree): -418.0741
Heat capacity at 298.15 K (cal/mol K): 31.804
Atomization energy at 0 K (kcal/mol): -1709.0000537031
Atomization energy at 298.15 K (kcal/mol): -1718.2827943401
Atomization enthalpy at 298.15 K (kcal/mol): -1727.765710348
Atomization free energy at 298.15 K (kcal/mol): -1594.786513104