Molecule SMILES: CC#CC#CC(N)C#N
Rotational constants A, B, C (GHz): 4.49218, 0.55248, 0.50398
Dipole moment mu (Debye): 3.3039
Isotropic polarizability alpha (Bohr^3): 94.4
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 2118.2069
Zero-point vibrational energy (Hartree): 0.110959
Internal energy at 0 K (Hartree): -379.626386
Internal energy at 298.15 K (Hartree): -379.616162
Enthalpy at 298.15 K (Hartree): -379.615218
Free energy at 298.15 K (Hartree): -379.664852
Heat capacity at 298.15 K (cal/mol K): 34.147
Atomization energy at 0 K (kcal/mol): -1587.3605715981
Atomization energy at 298.15 K (kcal/mol): -1594.2776033051
Atomization enthalpy at 298.15 K (kcal/mol): -1602.574527303
Atomization free energy at 298.15 K (kcal/mol): -1488.6251679931