Molecule SMILES: CC(C)C#CC(N)C#N
Rotational constants A, B, C (GHz): 2.80953, 0.71996, 0.65432
Dipole moment mu (Debye): 2.9565
Isotropic polarizability alpha (Bohr^3): 85.8
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1800.493
Zero-point vibrational energy (Hartree): 0.157683
Internal energy at 0 K (Hartree): -382.051106
Internal energy at 298.15 K (Hartree): -382.040356
Enthalpy at 298.15 K (Hartree): -382.039412
Free energy at 298.15 K (Hartree): -382.088721
Heat capacity at 298.15 K (cal/mol K): 37.479
Atomization energy at 0 K (kcal/mol): -1853.1909542501
Atomization energy at 298.15 K (kcal/mol): -1863.3321271991
Atomization enthalpy at 298.15 K (kcal/mol): -1874.001035217
Atomization free energy at 298.15 K (kcal/mol): -1727.1796169421