Molecule SMILES: C#Cc1nccc(n1)N
Rotational constants A, B, C (GHz): 3.49109, 1.30511, 0.95033
Dipole moment mu (Debye): 3.6207
Isotropic polarizability alpha (Bohr^3): 82.41
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0415
HOMO-LUMO gap (Hartree): 0.195
Electronic spatial extent r2 (Bohr^2): 1157.0978
Zero-point vibrational energy (Hartree): 0.102374
Internal energy at 0 K (Hartree): -395.759849
Internal energy at 298.15 K (Hartree): -395.752217
Enthalpy at 298.15 K (Hartree): -395.751273
Free energy at 298.15 K (Hartree): -395.791787
Heat capacity at 298.15 K (cal/mol K): 29.328
Atomization energy at 0 K (kcal/mol): -1522.505633921
Atomization energy at 298.15 K (kcal/mol): -1530.159988703
Atomization enthalpy at 298.15 K (kcal/mol): -1537.863916696
Atomization free energy at 298.15 K (kcal/mol): -1426.051225531