Molecule SMILES: CC#Cc1conc1C
Rotational constants A, B, C (GHz): 3.50631, 0.9572, 0.75902
Dipole moment mu (Debye): 3.4385
Isotropic polarizability alpha (Bohr^3): 83.42
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 1464.8874
Zero-point vibrational energy (Hartree): 0.122941
Internal energy at 0 K (Hartree): -400.736245
Internal energy at 298.15 K (Hartree): -400.727085
Enthalpy at 298.15 K (Hartree): -400.726141
Free energy at 298.15 K (Hartree): -400.772689
Heat capacity at 298.15 K (cal/mol K): 31.538
Atomization energy at 0 K (kcal/mol): -1668.2264014101
Atomization energy at 298.15 K (kcal/mol): -1676.699655437
Atomization enthalpy at 298.15 K (kcal/mol): -1685.58957544
Atomization free energy at 298.15 K (kcal/mol): -1561.5887769681