Molecule SMILES: C#Cc1c(nc(o1)O)O
Rotational constants A, B, C (GHz): 2.93918, 1.36754, 0.93329
Dipole moment mu (Debye): 2.3767
Isotropic polarizability alpha (Bohr^3): 69.16
HOMO energy (Hartree): -0.2033
LUMO energy (Hartree): -0.0079
HOMO-LUMO gap (Hartree): 0.1954
Electronic spatial extent r2 (Bohr^2): 1135.8036
Zero-point vibrational energy (Hartree): 0.076777
Internal energy at 0 K (Hartree): -472.628692
Internal energy at 298.15 K (Hartree): -472.620917
Enthalpy at 298.15 K (Hartree): -472.619973
Free energy at 298.15 K (Hartree): -472.660885
Heat capacity at 298.15 K (cal/mol K): 29.098
Atomization energy at 0 K (kcal/mol): -1328.0694602351
Atomization energy at 298.15 K (kcal/mol): -1333.856348233
Atomization enthalpy at 298.15 K (kcal/mol): -1340.3742842161
Atomization free energy at 298.15 K (kcal/mol): -1244.994171234