Molecule SMILES: C#CCc1c(nc[nH]1)O
Rotational constants A, B, C (GHz): 3.35996, 1.1784, 0.89286
Dipole moment mu (Debye): 2.258
Isotropic polarizability alpha (Bohr^3): 73.11
HOMO energy (Hartree): -0.1971
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1227.2342
Zero-point vibrational energy (Hartree): 0.112886
Internal energy at 0 K (Hartree): -416.813278
Internal energy at 298.15 K (Hartree): -416.804899
Enthalpy at 298.15 K (Hartree): -416.803955
Free energy at 298.15 K (Hartree): -416.847179
Heat capacity at 298.15 K (cal/mol K): 30.936
Atomization energy at 0 K (kcal/mol): -1567.9611308631
Atomization energy at 298.15 K (kcal/mol): -1576.035289166
Atomization enthalpy at 298.15 K (kcal/mol): -1584.332213164
Atomization free energy at 298.15 K (kcal/mol): -1466.1051250011