Molecule SMILES: Cc1c(cn[nH]1)C#C
Rotational constants A, B, C (GHz): 3.53723, 1.90149, 1.24632
Dipole moment mu (Debye): 2.6783
Isotropic polarizability alpha (Bohr^3): 72.72
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 919.1388
Zero-point vibrational energy (Hartree): 0.107715
Internal energy at 0 K (Hartree): -341.586003
Internal energy at 298.15 K (Hartree): -341.578414
Enthalpy at 298.15 K (Hartree): -341.57747
Free energy at 298.15 K (Hartree): -341.618252
Heat capacity at 298.15 K (cal/mol K): 27.546
Atomization energy at 0 K (kcal/mol): -1465.867926599
Atomization energy at 298.15 K (kcal/mol): -1473.549264268
Atomization enthalpy at 298.15 K (kcal/mol): -1481.25381977
Atomization free energy at 298.15 K (kcal/mol): -1372.358417946