Molecule SMILES: Cc1c(nc(o1)N)C#C
Rotational constants A, B, C (GHz): 2.98824, 1.31183, 0.91763
Dipole moment mu (Debye): 2.5142
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.2015
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.199
Electronic spatial extent r2 (Bohr^2): 1214.2696
Zero-point vibrational energy (Hartree): 0.111956
Internal energy at 0 K (Hartree): -416.823702
Internal energy at 298.15 K (Hartree): -416.81507
Enthalpy at 298.15 K (Hartree): -416.814125
Free energy at 298.15 K (Hartree): -416.856703
Heat capacity at 298.15 K (cal/mol K): 32.094
Atomization energy at 0 K (kcal/mol): -1574.502284679
Atomization energy at 298.15 K (kcal/mol): -1582.417683205
Atomization enthalpy at 298.15 K (kcal/mol): -1590.713979694
Atomization free energy at 298.15 K (kcal/mol): -1472.081520717