Molecule SMILES: C#Cc1c(c(co1)N)N
Rotational constants A, B, C (GHz): 3.37906, 1.29137, 0.93733
Dipole moment mu (Debye): 2.3712
Isotropic polarizability alpha (Bohr^3): 81.74
HOMO energy (Hartree): -0.1892
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.1862
Electronic spatial extent r2 (Bohr^2): 1180.183
Zero-point vibrational energy (Hartree): 0.112693
Internal energy at 0 K (Hartree): -416.795226
Internal energy at 298.15 K (Hartree): -416.786516
Enthalpy at 298.15 K (Hartree): -416.785572
Free energy at 298.15 K (Hartree): -416.828197
Heat capacity at 298.15 K (cal/mol K): 32.907
Atomization energy at 0 K (kcal/mol): -1556.6333383951
Atomization energy at 298.15 K (kcal/mol): -1564.499791219
Atomization enthalpy at 298.15 K (kcal/mol): -1572.796715217
Atomization free energy at 298.15 K (kcal/mol): -1454.193749163