Molecule SMILES: C#CC1CN2C(C#N)C12
Rotational constants A, B, C (GHz): 2.21866, 1.83442, 1.22904
Dipole moment mu (Debye): 3.2242
Isotropic polarizability alpha (Bohr^3): 74.18
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1008.5912
Zero-point vibrational energy (Hartree): 0.112437
Internal energy at 0 K (Hartree): -379.592773
Internal energy at 298.15 K (Hartree): -379.584915
Enthalpy at 298.15 K (Hartree): -379.583971
Free energy at 298.15 K (Hartree): -379.62526
Heat capacity at 298.15 K (cal/mol K): 29.54
Atomization energy at 0 K (kcal/mol): -1566.2681115811
Atomization energy at 298.15 K (kcal/mol): -1574.6698295821
Atomization enthalpy at 298.15 K (kcal/mol): -1582.96675358
Atomization free energy at 298.15 K (kcal/mol): -1463.7808316651