Molecule SMILES: CCC#CC(=O)C#N
Rotational constants A, B, C (GHz): 3.96806, 0.96745, 0.78536
Dipole moment mu (Debye): 5.3862
Isotropic polarizability alpha (Bohr^3): 72.13
HOMO energy (Hartree): -0.2964
LUMO energy (Hartree): -0.105
HOMO-LUMO gap (Hartree): 0.1913
Electronic spatial extent r2 (Bohr^2): 1375.3676
Zero-point vibrational energy (Hartree): 0.093335
Internal energy at 0 K (Hartree): -361.455461
Internal energy at 298.15 K (Hartree): -361.446725
Enthalpy at 298.15 K (Hartree): -361.445781
Free energy at 298.15 K (Hartree): -361.491985
Heat capacity at 298.15 K (cal/mol K): 28.549
Atomization energy at 0 K (kcal/mol): -1396.2225852161
Atomization energy at 298.15 K (kcal/mol): -1402.2956173181
Atomization enthalpy at 298.15 K (kcal/mol): -1409.407176815
Atomization free energy at 298.15 K (kcal/mol): -1312.1332416711