Molecule SMILES: CC(C#N)C(=O)C1CN1
Rotational constants A, B, C (GHz): 3.35805, 0.986, 0.88451
Dipole moment mu (Debye): 4.1859
Isotropic polarizability alpha (Bohr^3): 74.63
HOMO energy (Hartree): -0.2731
LUMO energy (Hartree): -0.0489
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1336.6488
Zero-point vibrational energy (Hartree): 0.135275
Internal energy at 0 K (Hartree): -418.010481
Internal energy at 298.15 K (Hartree): -418.001223
Enthalpy at 298.15 K (Hartree): -418.000278
Free energy at 298.15 K (Hartree): -418.045579
Heat capacity at 298.15 K (cal/mol K): 32.434
Atomization energy at 0 K (kcal/mol): -1691.3651682761
Atomization energy at 298.15 K (kcal/mol): -1700.664851656
Atomization enthalpy at 298.15 K (kcal/mol): -1710.147140155
Atomization free energy at 298.15 K (kcal/mol): -1576.889328915