Molecule SMILES: Cc1cc(nn1C)C#C
Rotational constants A, B, C (GHz): 3.89963, 1.09853, 0.8664
Dipole moment mu (Debye): 3.3847
Isotropic polarizability alpha (Bohr^3): 87.19
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.0015
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1316.4627
Zero-point vibrational energy (Hartree): 0.135172
Internal energy at 0 K (Hartree): -380.871406
Internal energy at 298.15 K (Hartree): -380.862262
Enthalpy at 298.15 K (Hartree): -380.861318
Free energy at 298.15 K (Hartree): -380.905547
Heat capacity at 298.15 K (cal/mol K): 32.96
Atomization energy at 0 K (kcal/mol): -1740.770206864
Atomization energy at 298.15 K (kcal/mol): -1750.142053779
Atomization enthalpy at 298.15 K (kcal/mol): -1759.624969787
Atomization free energy at 298.15 K (kcal/mol): -1625.949865062