Molecule SMILES: CC(C#C)(C#C)C#N
Rotational constants A, B, C (GHz): 2.11538, 2.0684, 1.48971
Dipole moment mu (Debye): 3.7181
Isotropic polarizability alpha (Bohr^3): 69.44
HOMO energy (Hartree): -0.2868
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2905
Electronic spatial extent r2 (Bohr^2): 912.0254
Zero-point vibrational energy (Hartree): 0.091818
Internal energy at 0 K (Hartree): -324.256068
Internal energy at 298.15 K (Hartree): -324.247448
Enthalpy at 298.15 K (Hartree): -324.246504
Free energy at 298.15 K (Hartree): -324.28874
Heat capacity at 298.15 K (cal/mol K): 31.068
Atomization energy at 0 K (kcal/mol): -1407.7775359421
Atomization energy at 298.15 K (kcal/mol): -1413.9239865971
Atomization enthalpy at 298.15 K (kcal/mol): -1421.035546094
Atomization free energy at 298.15 K (kcal/mol): -1321.5270514011