Molecule SMILES: C#Cc1c(nc([nH]1)O)O
Rotational constants A, B, C (GHz): 3.00172, 1.31207, 0.91299
Dipole moment mu (Debye): 2.2133
Isotropic polarizability alpha (Bohr^3): 72.62
HOMO energy (Hartree): -0.1872
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.1982
Electronic spatial extent r2 (Bohr^2): 1168.0698
Zero-point vibrational energy (Hartree): 0.089065
Internal energy at 0 K (Hartree): -452.761046
Internal energy at 298.15 K (Hartree): -452.752878
Enthalpy at 298.15 K (Hartree): -452.751934
Free energy at 298.15 K (Hartree): -452.793472
Heat capacity at 298.15 K (cal/mol K): 30.848
Atomization energy at 0 K (kcal/mol): -1398.8518479261
Atomization energy at 298.15 K (kcal/mol): -1405.280677631
Atomization enthalpy at 298.15 K (kcal/mol): -1412.391609619
Atomization free energy at 298.15 K (kcal/mol): -1309.185204389