Molecule SMILES: CC#Cc1c([nH]cn1)O
Rotational constants A, B, C (GHz): 3.67159, 0.98354, 0.77951
Dipole moment mu (Debye): 2.8483
Isotropic polarizability alpha (Bohr^3): 81.47
HOMO energy (Hartree): -0.1917
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1414.6911
Zero-point vibrational energy (Hartree): 0.112843
Internal energy at 0 K (Hartree): -416.825279
Internal energy at 298.15 K (Hartree): -416.816484
Enthalpy at 298.15 K (Hartree): -416.81554
Free energy at 298.15 K (Hartree): -416.860128
Heat capacity at 298.15 K (cal/mol K): 31.173
Atomization energy at 0 K (kcal/mol): -1575.4918663721
Atomization energy at 298.15 K (kcal/mol): -1583.3049809311
Atomization enthalpy at 298.15 K (kcal/mol): -1591.6019049291
Atomization free energy at 298.15 K (kcal/mol): -1474.230739042