Molecule SMILES: CC#Cc1ccn(c1)C
Rotational constants A, B, C (GHz): 6.0274, 0.73001, 0.65659
Dipole moment mu (Debye): 2.2719
Isotropic polarizability alpha (Bohr^3): 95.37
HOMO energy (Hartree): -0.1918
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1723.4105
Zero-point vibrational energy (Hartree): 0.147381
Internal energy at 0 K (Hartree): -364.832433
Internal energy at 298.15 K (Hartree): -364.822856
Enthalpy at 298.15 K (Hartree): -364.821911
Free energy at 298.15 K (Hartree): -364.869164
Heat capacity at 298.15 K (cal/mol K): 33.36
Atomization energy at 0 K (kcal/mol): -1864.918469951
Atomization energy at 298.15 K (kcal/mol): -1874.9077857221
Atomization enthalpy at 298.15 K (kcal/mol): -1884.983070226
Atomization free energy at 298.15 K (kcal/mol): -1745.3460024921