Molecule SMILES: C#Cc1cc(n[nH]1)C#C
Rotational constants A, B, C (GHz): 6.74337, 0.90592, 0.79863
Dipole moment mu (Debye): 2.2696
Isotropic polarizability alpha (Bohr^3): 86.49
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 1328.8793
Zero-point vibrational energy (Hartree): 0.089144
Internal energy at 0 K (Hartree): -378.429579
Internal energy at 298.15 K (Hartree): -378.421753
Enthalpy at 298.15 K (Hartree): -378.420809
Free energy at 298.15 K (Hartree): -378.461868
Heat capacity at 298.15 K (cal/mol K): 29.516
Atomization energy at 0 K (kcal/mol): -1464.205027749
Atomization energy at 298.15 K (kcal/mol): -1470.8497205501
Atomization enthalpy at 298.15 K (kcal/mol): -1477.960652538
Atomization free energy at 298.15 K (kcal/mol): -1374.9644628231