Molecule SMILES: C(C#CC(=O)N)C#N
Rotational constants A, B, C (GHz): 6.05527, 0.8181, 0.72393
Dipole moment mu (Debye): 0.4381
Isotropic polarizability alpha (Bohr^3): 64.59
HOMO energy (Hartree): -0.2695
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 1419.4336
Zero-point vibrational energy (Hartree): 0.082536
Internal energy at 0 K (Hartree): -377.532516
Internal energy at 298.15 K (Hartree): -377.523813
Enthalpy at 298.15 K (Hartree): -377.522869
Free energy at 298.15 K (Hartree): -377.567669
Heat capacity at 298.15 K (cal/mol K): 28.556
Atomization energy at 0 K (kcal/mol): -1295.971119867
Atomization energy at 298.15 K (kcal/mol): -1301.175679513
Atomization enthalpy at 298.15 K (kcal/mol): -1307.694243005
Atomization free energy at 298.15 K (kcal/mol): -1217.39883545