Molecule SMILES: C#CC(=O)NCCC#N
Rotational constants A, B, C (GHz): 6.6102, 0.65162, 0.62295
Dipole moment mu (Debye): 5.8313
Isotropic polarizability alpha (Bohr^3): 75.08
HOMO energy (Hartree): -0.2771
LUMO energy (Hartree): -0.0432
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 1686.6143
Zero-point vibrational energy (Hartree): 0.111002
Internal energy at 0 K (Hartree): -416.814322
Internal energy at 298.15 K (Hartree): -416.804741
Enthalpy at 298.15 K (Hartree): -416.803797
Free energy at 298.15 K (Hartree): -416.849946
Heat capacity at 298.15 K (cal/mol K): 32.908
Atomization energy at 0 K (kcal/mol): -1568.616250259
Atomization energy at 298.15 K (kcal/mol): -1575.936142744
Atomization enthalpy at 298.15 K (kcal/mol): -1584.233066742
Atomization free energy at 298.15 K (kcal/mol): -1467.841442404