Molecule SMILES: C#Cc1cccc(n1)N
Rotational constants A, B, C (GHz): 3.36661, 1.28029, 0.92817
Dipole moment mu (Debye): 2.2083
Isotropic polarizability alpha (Bohr^3): 87.74
HOMO energy (Hartree): -0.2131
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.1784
Electronic spatial extent r2 (Bohr^2): 1194.3781
Zero-point vibrational energy (Hartree): 0.114136
Internal energy at 0 K (Hartree): -379.707242
Internal energy at 298.15 K (Hartree): -379.69954
Enthalpy at 298.15 K (Hartree): -379.698596
Free energy at 298.15 K (Hartree): -379.739172
Heat capacity at 298.15 K (cal/mol K): 30.259
Atomization energy at 0 K (kcal/mol): -1638.098439302
Atomization energy at 298.15 K (kcal/mol): -1646.598048707
Atomization enthalpy at 298.15 K (kcal/mol): -1654.894972705
Atomization free energy at 298.15 K (kcal/mol): -1535.261636873