Molecule SMILES: Cc1c([nH]cn1)C#C
Rotational constants A, B, C (GHz): 3.52699, 1.93919, 1.261
Dipole moment mu (Debye): 2.7202
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.212
LUMO energy (Hartree): -0.0067
HOMO-LUMO gap (Hartree): 0.2053
Electronic spatial extent r2 (Bohr^2): 912.4693
Zero-point vibrational energy (Hartree): 0.107583
Internal energy at 0 K (Hartree): -341.60405
Internal energy at 298.15 K (Hartree): -341.596514
Enthalpy at 298.15 K (Hartree): -341.59557
Free energy at 298.15 K (Hartree): -341.635904
Heat capacity at 298.15 K (cal/mol K): 27.639
Atomization energy at 0 K (kcal/mol): -1477.192581522
Atomization energy at 298.15 K (kcal/mol): -1484.9071771681
Atomization enthalpy at 298.15 K (kcal/mol): -1492.61173267
Atomization free energy at 298.15 K (kcal/mol): -1383.435206814