Molecule SMILES: C#CC(=O)CNCC#N
Rotational constants A, B, C (GHz): 6.22929, 0.66092, 0.63187
Dipole moment mu (Debye): 5.9672
Isotropic polarizability alpha (Bohr^3): 74.37
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0769
HOMO-LUMO gap (Hartree): 0.1772
Electronic spatial extent r2 (Bohr^2): 1668.1118
Zero-point vibrational energy (Hartree): 0.110243
Internal energy at 0 K (Hartree): -416.778996
Internal energy at 298.15 K (Hartree): -416.769423
Enthalpy at 298.15 K (Hartree): -416.768479
Free energy at 298.15 K (Hartree): -416.814868
Heat capacity at 298.15 K (cal/mol K): 32.716
Atomization energy at 0 K (kcal/mol): -1546.448867325
Atomization energy at 298.15 K (kcal/mol): -1553.7737798821
Atomization enthalpy at 298.15 K (kcal/mol): -1562.07070388
Atomization free energy at 298.15 K (kcal/mol): -1445.829681702