Molecule SMILES: CCN1C(C#C)C1C#N
Rotational constants A, B, C (GHz): 1.95843, 1.47156, 1.13395
Dipole moment mu (Debye): 2.9075
Isotropic polarizability alpha (Bohr^3): 79.73
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0046
HOMO-LUMO gap (Hartree): 0.2468
Electronic spatial extent r2 (Bohr^2): 1167.7077
Zero-point vibrational energy (Hartree): 0.133802
Internal energy at 0 K (Hartree): -380.817482
Internal energy at 298.15 K (Hartree): -380.808106
Enthalpy at 298.15 K (Hartree): -380.807162
Free energy at 298.15 K (Hartree): -380.851843
Heat capacity at 298.15 K (cal/mol K): 33.887
Atomization energy at 0 K (kcal/mol): -1706.932411548
Atomization energy at 298.15 K (kcal/mol): -1716.1586763751
Atomization enthalpy at 298.15 K (kcal/mol): -1725.641592383
Atomization free energy at 298.15 K (kcal/mol): -1592.250121726