Molecule SMILES: C#Cc1cc(c[nH]1)N
Rotational constants A, B, C (GHz): 6.8348, 1.27648, 1.07711
Dipole moment mu (Debye): 1.9515
Isotropic polarizability alpha (Bohr^3): 77.61
HOMO energy (Hartree): -0.1803
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.184
Electronic spatial extent r2 (Bohr^2): 1036.3712
Zero-point vibrational energy (Hartree): 0.107953
Internal energy at 0 K (Hartree): -341.585805
Internal energy at 298.15 K (Hartree): -341.578158
Enthalpy at 298.15 K (Hartree): -341.577214
Free energy at 298.15 K (Hartree): -341.617291
Heat capacity at 298.15 K (cal/mol K): 29.086
Atomization energy at 0 K (kcal/mol): -1465.743679817
Atomization energy at 298.15 K (kcal/mol): -1473.388621964
Atomization enthalpy at 298.15 K (kcal/mol): -1481.093177466
Atomization free energy at 298.15 K (kcal/mol): -1371.755381797