Molecule SMILES: Cc1c(nc[nH]1)C#C
Rotational constants A, B, C (GHz): 3.51044, 1.95768, 1.26674
Dipole moment mu (Debye): 4.3564
Isotropic polarizability alpha (Bohr^3): 73.24
HOMO energy (Hartree): -0.2098
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 909.8694
Zero-point vibrational energy (Hartree): 0.107623
Internal energy at 0 K (Hartree): -341.601345
Internal energy at 298.15 K (Hartree): -341.593875
Enthalpy at 298.15 K (Hartree): -341.592931
Free energy at 298.15 K (Hartree): -341.632986
Heat capacity at 298.15 K (cal/mol K): 27.581
Atomization energy at 0 K (kcal/mol): -1475.495169677
Atomization energy at 298.15 K (kcal/mol): -1483.2511809171
Atomization enthalpy at 298.15 K (kcal/mol): -1490.955736419
Atomization free energy at 298.15 K (kcal/mol): -1381.604135552