Molecule SMILES: C#Cc1c[nH]nc1C#C
Rotational constants A, B, C (GHz): 2.00708, 1.90575, 0.97755
Dipole moment mu (Debye): 2.5085
Isotropic polarizability alpha (Bohr^3): 81.84
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1112.8641
Zero-point vibrational energy (Hartree): 0.089196
Internal energy at 0 K (Hartree): -378.428884
Internal energy at 298.15 K (Hartree): -378.421086
Enthalpy at 298.15 K (Hartree): -378.420142
Free energy at 298.15 K (Hartree): -378.461179
Heat capacity at 298.15 K (cal/mol K): 29.559
Atomization energy at 0 K (kcal/mol): -1463.768908994
Atomization energy at 298.15 K (kcal/mol): -1470.431172047
Atomization enthalpy at 298.15 K (kcal/mol): -1477.542104035
Atomization free energy at 298.15 K (kcal/mol): -1374.5321091221