Molecule SMILES: Cn1c(c(nn1)N)C#C
Rotational constants A, B, C (GHz): 2.1111, 1.91405, 1.01127
Dipole moment mu (Debye): 3.5459
Isotropic polarizability alpha (Bohr^3): 79.68
HOMO energy (Hartree): -0.2074
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.1833
Electronic spatial extent r2 (Bohr^2): 1112.8028
Zero-point vibrational energy (Hartree): 0.112621
Internal energy at 0 K (Hartree): -412.960797
Internal energy at 298.15 K (Hartree): -412.952073
Enthalpy at 298.15 K (Hartree): -412.951128
Free energy at 298.15 K (Hartree): -412.994163
Heat capacity at 298.15 K (cal/mol K): 31.777
Atomization energy at 0 K (kcal/mol): -1499.655521195
Atomization energy at 298.15 K (kcal/mol): -1507.512561384
Atomization enthalpy at 298.15 K (kcal/mol): -1515.808857873
Atomization free energy at 298.15 K (kcal/mol): -1397.103607852