Molecule SMILES: C#CC1=NC2CC3C2N13
Rotational constants A, B, C (GHz): 4.31821, 1.37863, 1.26225
Dipole moment mu (Debye): 1.8025
Isotropic polarizability alpha (Bohr^3): 78.03
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0439
HOMO-LUMO gap (Hartree): 0.2022
Electronic spatial extent r2 (Bohr^2): 995.1298
Zero-point vibrational energy (Hartree): 0.113681
Internal energy at 0 K (Hartree): -379.591124
Internal energy at 298.15 K (Hartree): -379.584458
Enthalpy at 298.15 K (Hartree): -379.583514
Free energy at 298.15 K (Hartree): -379.622077
Heat capacity at 298.15 K (cal/mol K): 26.884
Atomization energy at 0 K (kcal/mol): -1565.23334924
Atomization energy at 298.15 K (kcal/mol): -1574.383057969
Atomization enthalpy at 298.15 K (kcal/mol): -1582.679981967
Atomization free energy at 298.15 K (kcal/mol): -1461.783470518