Molecule SMILES: CCN(C)C(=O)C#N
Rotational constants A, B, C (GHz): 3.68187, 1.43119, 1.13227
Dipole moment mu (Debye): 5.1736
Isotropic polarizability alpha (Bohr^3): 68.15
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): -0.0479
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1054.0807
Zero-point vibrational energy (Hartree): 0.129434
Internal energy at 0 K (Hartree): -379.958431
Internal energy at 298.15 K (Hartree): -379.949376
Enthalpy at 298.15 K (Hartree): -379.948432
Free energy at 298.15 K (Hartree): -379.992651
Heat capacity at 298.15 K (cal/mol K): 30.831
Atomization energy at 0 K (kcal/mol): -1562.551375774
Atomization energy at 298.15 K (kcal/mol): -1571.089263228
Atomization enthalpy at 298.15 K (kcal/mol): -1579.97981074
Atomization free energy at 298.15 K (kcal/mol): -1456.651701916