Molecule SMILES: C#Cc1c([nH]nc1O)N
Rotational constants A, B, C (GHz): 2.08566, 1.87536, 0.98902
Dipole moment mu (Debye): 3.2788
Isotropic polarizability alpha (Bohr^3): 74.03
HOMO energy (Hartree): -0.2031
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1106.477
Zero-point vibrational energy (Hartree): 0.101308
Internal energy at 0 K (Hartree): -432.859082
Internal energy at 298.15 K (Hartree): -432.850535
Enthalpy at 298.15 K (Hartree): -432.849591
Free energy at 298.15 K (Hartree): -432.891811
Heat capacity at 298.15 K (cal/mol K): 32.18
Atomization energy at 0 K (kcal/mol): -1448.099381755
Atomization energy at 298.15 K (kcal/mol): -1455.178938293
Atomization enthalpy at 298.15 K (kcal/mol): -1462.882866286
Atomization free energy at 298.15 K (kcal/mol): -1351.8853093121