Molecule SMILES: C#CCc1cnc([nH]1)O
Rotational constants A, B, C (GHz): 3.70438, 1.04304, 0.84736
Dipole moment mu (Debye): 1.7988
Isotropic polarizability alpha (Bohr^3): 72.92
HOMO energy (Hartree): -0.2029
LUMO energy (Hartree): 0.0371
HOMO-LUMO gap (Hartree): 0.24
Electronic spatial extent r2 (Bohr^2): 1294.7867
Zero-point vibrational energy (Hartree): 0.112997
Internal energy at 0 K (Hartree): -416.816613
Internal energy at 298.15 K (Hartree): -416.808332
Enthalpy at 298.15 K (Hartree): -416.807387
Free energy at 298.15 K (Hartree): -416.850109
Heat capacity at 298.15 K (cal/mol K): 30.863
Atomization energy at 0 K (kcal/mol): -1570.0538733781
Atomization energy at 298.15 K (kcal/mol): -1578.1895275631
Atomization enthalpy at 298.15 K (kcal/mol): -1586.485824052
Atomization free energy at 298.15 K (kcal/mol): -1467.943726371