Molecule SMILES: C#Cc1c2n(cn1)CC2
Rotational constants A, B, C (GHz): 3.59135, 1.3615, 0.99979
Dipole moment mu (Debye): 4.7322
Isotropic polarizability alpha (Bohr^3): 83.34
HOMO energy (Hartree): -0.2094
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1129.5807
Zero-point vibrational energy (Hartree): 0.114095
Internal energy at 0 K (Hartree): -379.641638
Internal energy at 298.15 K (Hartree): -379.634244
Enthalpy at 298.15 K (Hartree): -379.6333
Free energy at 298.15 K (Hartree): -379.67368
Heat capacity at 298.15 K (cal/mol K): 28.012
Atomization energy at 0 K (kcal/mol): -1596.9313388661
Atomization energy at 298.15 K (kcal/mol): -1605.6242210431
Atomization enthalpy at 298.15 K (kcal/mol): -1613.921145041
Atomization free energy at 298.15 K (kcal/mol): -1494.1648174451