Molecule SMILES: C(CC#N)C#CC(=O)N
Rotational constants A, B, C (GHz): 7.42933, 0.49509, 0.46682
Dipole moment mu (Debye): 4.3683
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.2648
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 2164.5983
Zero-point vibrational energy (Hartree): 0.111086
Internal energy at 0 K (Hartree): -416.828196
Internal energy at 298.15 K (Hartree): -416.818049
Enthalpy at 298.15 K (Hartree): -416.817105
Free energy at 298.15 K (Hartree): -416.865626
Heat capacity at 298.15 K (cal/mol K): 33.41
Atomization energy at 0 K (kcal/mol): -1577.322310125
Atomization energy at 298.15 K (kcal/mol): -1584.287032516
Atomization enthalpy at 298.15 K (kcal/mol): -1592.583956514
Atomization free energy at 298.15 K (kcal/mol): -1477.680783524