Molecule SMILES: C#Cc1ccc(cc1)N
Rotational constants A, B, C (GHz): 5.6287, 0.98545, 0.83921
Dipole moment mu (Debye): 2.7133
Isotropic polarizability alpha (Bohr^3): 94.24
HOMO energy (Hartree): -0.1972
LUMO energy (Hartree): -0.0098
HOMO-LUMO gap (Hartree): 0.1874
Electronic spatial extent r2 (Bohr^2): 1314.2761
Zero-point vibrational energy (Hartree): 0.125676
Internal energy at 0 K (Hartree): -363.653576
Internal energy at 298.15 K (Hartree): -363.645621
Enthalpy at 298.15 K (Hartree): -363.644677
Free energy at 298.15 K (Hartree): -363.685645
Heat capacity at 298.15 K (cal/mol K): 31.512
Atomization energy at 0 K (kcal/mol): -1753.026712652
Atomization energy at 298.15 K (kcal/mol): -1762.2567425331
Atomization enthalpy at 298.15 K (kcal/mol): -1771.146662536
Atomization free energy at 298.15 K (kcal/mol): -1643.899760007