Molecule SMILES: CC#Cc1cnc([nH]1)C
Rotational constants A, B, C (GHz): 5.96095, 0.74492, 0.66769
Dipole moment mu (Debye): 3.5533
Isotropic polarizability alpha (Bohr^3): 92.99
HOMO energy (Hartree): -0.2002
LUMO energy (Hartree): 0.0004
HOMO-LUMO gap (Hartree): 0.2007
Electronic spatial extent r2 (Bohr^2): 1683.0892
Zero-point vibrational energy (Hartree): 0.135977
Internal energy at 0 K (Hartree): -380.905984
Internal energy at 298.15 K (Hartree): -380.896563
Enthalpy at 298.15 K (Hartree): -380.895619
Free energy at 298.15 K (Hartree): -380.942202
Heat capacity at 298.15 K (cal/mol K): 32.534
Atomization energy at 0 K (kcal/mol): -1762.468213066
Atomization energy at 298.15 K (kcal/mol): -1771.6662399881
Atomization enthalpy at 298.15 K (kcal/mol): -1781.149155996
Atomization free energy at 298.15 K (kcal/mol): -1648.9512074571