Molecule SMILES: CC#Cc1c([nH]cn1)N
Rotational constants A, B, C (GHz): 3.57593, 0.98276, 0.77615
Dipole moment mu (Debye): 3.8441
Isotropic polarizability alpha (Bohr^3): 85.9
HOMO energy (Hartree): -0.1861
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1437.5817
Zero-point vibrational energy (Hartree): 0.125332
Internal energy at 0 K (Hartree): -396.946818
Internal energy at 298.15 K (Hartree): -396.937737
Enthalpy at 298.15 K (Hartree): -396.936793
Free energy at 298.15 K (Hartree): -396.982009
Heat capacity at 298.15 K (cal/mol K): 32.181
Atomization energy at 0 K (kcal/mol): -1639.487744228
Atomization energy at 298.15 K (kcal/mol): -1648.0099439571
Atomization enthalpy at 298.15 K (kcal/mol): -1656.89986396
Atomization free energy at 298.15 K (kcal/mol): -1531.7036608431