Molecule SMILES: CCC#CC(C=O)C#N
Rotational constants A, B, C (GHz): 2.45755, 0.79379, 0.62453
Dipole moment mu (Debye): 4.0396
Isotropic polarizability alpha (Bohr^3): 80.6
HOMO energy (Hartree): -0.2694
LUMO energy (Hartree): -0.0571
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 1753.0111
Zero-point vibrational energy (Hartree): 0.121165
Internal energy at 0 K (Hartree): -400.738754
Internal energy at 298.15 K (Hartree): -400.728522
Enthalpy at 298.15 K (Hartree): -400.727578
Free energy at 298.15 K (Hartree): -400.777213
Heat capacity at 298.15 K (cal/mol K): 33.813
Atomization energy at 0 K (kcal/mol): -1669.800821491
Atomization energy at 298.15 K (kcal/mol): -1677.6013858701
Atomization enthalpy at 298.15 K (kcal/mol): -1686.491305873
Atomization free energy at 298.15 K (kcal/mol): -1564.4276276841