Molecule SMILES: CC#Cc1c([nH]cn1)C
Rotational constants A, B, C (GHz): 3.43298, 0.98107, 0.77035
Dipole moment mu (Debye): 3.6752
Isotropic polarizability alpha (Bohr^3): 89.16
HOMO energy (Hartree): -0.1988
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1469.2828
Zero-point vibrational energy (Hartree): 0.136072
Internal energy at 0 K (Hartree): -380.901387
Internal energy at 298.15 K (Hartree): -380.892078
Enthalpy at 298.15 K (Hartree): -380.891134
Free energy at 298.15 K (Hartree): -380.937037
Heat capacity at 298.15 K (cal/mol K): 32.5
Atomization energy at 0 K (kcal/mol): -1759.5835541931
Atomization energy at 298.15 K (kcal/mol): -1768.8518621231
Atomization enthalpy at 298.15 K (kcal/mol): -1778.334778131
Atomization free energy at 298.15 K (kcal/mol): -1645.7101234721