Molecule SMILES: CNc1ccc([nH]1)C#C
Rotational constants A, B, C (GHz): 3.71729, 1.02625, 0.81392
Dipole moment mu (Debye): 3.2426
Isotropic polarizability alpha (Bohr^3): 91.62
HOMO energy (Hartree): -0.1682
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.1834
Electronic spatial extent r2 (Bohr^2): 1378.867
Zero-point vibrational energy (Hartree): 0.135976
Internal energy at 0 K (Hartree): -380.870377
Internal energy at 298.15 K (Hartree): -380.861257
Enthalpy at 298.15 K (Hartree): -380.860313
Free energy at 298.15 K (Hartree): -380.904616
Heat capacity at 298.15 K (cal/mol K): 33.781
Atomization energy at 0 K (kcal/mol): -1740.1245001031
Atomization energy at 298.15 K (kcal/mol): -1749.5114072341
Atomization enthalpy at 298.15 K (kcal/mol): -1758.994323242
Atomization free energy at 298.15 K (kcal/mol): -1625.365654183