Molecule SMILES: C#Cc1c(c([nH]n1)O)N
Rotational constants A, B, C (GHz): 3.35729, 1.30206, 0.94287
Dipole moment mu (Debye): 2.3638
Isotropic polarizability alpha (Bohr^3): 73.23
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1151.0679
Zero-point vibrational energy (Hartree): 0.101746
Internal energy at 0 K (Hartree): -432.846096
Internal energy at 298.15 K (Hartree): -432.837748
Enthalpy at 298.15 K (Hartree): -432.836804
Free energy at 298.15 K (Hartree): -432.878785
Heat capacity at 298.15 K (cal/mol K): 31.291
Atomization energy at 0 K (kcal/mol): -1439.950549881
Atomization energy at 298.15 K (kcal/mol): -1447.15498071
Atomization enthalpy at 298.15 K (kcal/mol): -1454.858908703
Atomization free energy at 298.15 K (kcal/mol): -1343.711377078