Molecule SMILES: C#Cc1c([nH]cn1)O
Rotational constants A, B, C (GHz): 3.76234, 1.96957, 1.29279
Dipole moment mu (Debye): 3.3737
Isotropic polarizability alpha (Bohr^3): 65.58
HOMO energy (Hartree): -0.202
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 858.0459
Zero-point vibrational energy (Hartree): 0.084358
Internal energy at 0 K (Hartree): -377.525307
Internal energy at 298.15 K (Hartree): -377.518335
Enthalpy at 298.15 K (Hartree): -377.517391
Free energy at 298.15 K (Hartree): -377.556266
Heat capacity at 298.15 K (cal/mol K): 26.277
Atomization energy at 0 K (kcal/mol): -1291.447407486
Atomization energy at 298.15 K (kcal/mol): -1297.738185211
Atomization enthalpy at 298.15 K (kcal/mol): -1304.256748703
Atomization free energy at 298.15 K (kcal/mol): -1210.243350323