Molecule SMILES: C#CC1C2CN1C2C#N
Rotational constants A, B, C (GHz): 3.63564, 1.19596, 1.00379
Dipole moment mu (Debye): 4.2636
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 1146.8514
Zero-point vibrational energy (Hartree): 0.112648
Internal energy at 0 K (Hartree): -379.559082
Internal energy at 298.15 K (Hartree): -379.551523
Enthalpy at 298.15 K (Hartree): -379.550579
Free energy at 298.15 K (Hartree): -379.591161
Heat capacity at 298.15 K (cal/mol K): 28.998
Atomization energy at 0 K (kcal/mol): -1545.126705862
Atomization energy at 298.15 K (kcal/mol): -1553.716049054
Atomization enthalpy at 298.15 K (kcal/mol): -1562.012973052
Atomization free energy at 298.15 K (kcal/mol): -1442.3834022741