Molecule SMILES: C#CC(CC#N)C#C
Rotational constants A, B, C (GHz): 3.17642, 1.44013, 1.0311
Dipole moment mu (Debye): 3.5582
Isotropic polarizability alpha (Bohr^3): 69.41
HOMO energy (Hartree): -0.2807
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2871
Electronic spatial extent r2 (Bohr^2): 1065.078
Zero-point vibrational energy (Hartree): 0.092678
Internal energy at 0 K (Hartree): -324.264187
Internal energy at 298.15 K (Hartree): -324.25574
Enthalpy at 298.15 K (Hartree): -324.254796
Free energy at 298.15 K (Hartree): -324.297398
Heat capacity at 298.15 K (cal/mol K): 29.859
Atomization energy at 0 K (kcal/mol): -1412.872281513
Atomization energy at 298.15 K (kcal/mol): -1419.1272912251
Atomization enthalpy at 298.15 K (kcal/mol): -1426.238850722
Atomization free energy at 298.15 K (kcal/mol): -1326.9600243231