Molecule SMILES: Cc1c(nc(o1)O)C#C
Rotational constants A, B, C (GHz): 2.99106, 1.31711, 0.91968
Dipole moment mu (Debye): 0.7947
Isotropic polarizability alpha (Bohr^3): 73.86
HOMO energy (Hartree): -0.2153
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1189.7855
Zero-point vibrational energy (Hartree): 0.099821
Internal energy at 0 K (Hartree): -436.700931
Internal energy at 298.15 K (Hartree): -436.692665
Enthalpy at 298.15 K (Hartree): -436.691721
Free energy at 298.15 K (Hartree): -436.733702
Heat capacity at 298.15 K (cal/mol K): 30.533
Atomization energy at 0 K (kcal/mol): -1509.7333157351
Atomization energy at 298.15 K (kcal/mol): -1516.989829811
Atomization enthalpy at 298.15 K (kcal/mol): -1524.693757804
Atomization free energy at 298.15 K (kcal/mol): -1413.905788836