Molecule SMILES: C#Cc1c(nc(o1)O)N
Rotational constants A, B, C (GHz): 2.94222, 1.36064, 0.93108
Dipole moment mu (Debye): 1.3393
Isotropic polarizability alpha (Bohr^3): 73.29
HOMO energy (Hartree): -0.1913
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.1884
Electronic spatial extent r2 (Bohr^2): 1154.3893
Zero-point vibrational energy (Hartree): 0.088806
Internal energy at 0 K (Hartree): -452.75122
Internal energy at 298.15 K (Hartree): -452.743049
Enthalpy at 298.15 K (Hartree): -452.742104
Free energy at 298.15 K (Hartree): -452.783686
Heat capacity at 298.15 K (cal/mol K): 30.743
Atomization energy at 0 K (kcal/mol): -1392.685944492
Atomization energy at 298.15 K (kcal/mol): -1399.11289167
Atomization enthalpy at 298.15 K (kcal/mol): -1406.223196149
Atomization free energy at 298.15 K (kcal/mol): -1303.044401315