Molecule SMILES: C#CCn1ccnn1
Rotational constants A, B, C (GHz): 6.35594, 1.35608, 1.18177
Dipole moment mu (Debye): 4.3251
Isotropic polarizability alpha (Bohr^3): 64.82
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 958.1682
Zero-point vibrational energy (Hartree): 0.096138
Internal energy at 0 K (Hartree): -357.599191
Internal energy at 298.15 K (Hartree): -357.592238
Enthalpy at 298.15 K (Hartree): -357.591294
Free energy at 298.15 K (Hartree): -357.631332
Heat capacity at 298.15 K (cal/mol K): 24.834
Atomization energy at 0 K (kcal/mol): -1325.539343947
Atomization energy at 298.15 K (kcal/mol): -1332.7305970871
Atomization enthalpy at 298.15 K (kcal/mol): -1339.842156584
Atomization free energy at 298.15 K (kcal/mol): -1238.339438289