Molecule SMILES: Cn1ccc(c1N)C#C
Rotational constants A, B, C (GHz): 3.35626, 1.29778, 0.94383
Dipole moment mu (Debye): 2.936
Isotropic polarizability alpha (Bohr^3): 87.18
HOMO energy (Hartree): -0.181
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 1211.4405
Zero-point vibrational energy (Hartree): 0.135942
Internal energy at 0 K (Hartree): -380.876604
Internal energy at 298.15 K (Hartree): -380.867479
Enthalpy at 298.15 K (Hartree): -380.866535
Free energy at 298.15 K (Hartree): -380.910115
Heat capacity at 298.15 K (cal/mol K): 34.031
Atomization energy at 0 K (kcal/mol): -1744.031998646
Atomization energy at 298.15 K (kcal/mol): -1753.4157682321
Atomization enthalpy at 298.15 K (kcal/mol): -1762.89868424
Atomization free energy at 298.15 K (kcal/mol): -1628.8163261741