Molecule SMILES: Cc1c(nccn1)C#C
Rotational constants A, B, C (GHz): 2.98206, 1.56822, 1.03428
Dipole moment mu (Debye): 0.6171
Isotropic polarizability alpha (Bohr^3): 84.97
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.0595
HOMO-LUMO gap (Hartree): 0.1901
Electronic spatial extent r2 (Bohr^2): 1093.9879
Zero-point vibrational energy (Hartree): 0.112712
Internal energy at 0 K (Hartree): -379.693667
Internal energy at 298.15 K (Hartree): -379.685712
Enthalpy at 298.15 K (Hartree): -379.684768
Free energy at 298.15 K (Hartree): -379.72636
Heat capacity at 298.15 K (cal/mol K): 29.462
Atomization energy at 0 K (kcal/mol): -1629.580004627
Atomization energy at 298.15 K (kcal/mol): -1637.9208542551
Atomization enthalpy at 298.15 K (kcal/mol): -1646.217778253
Atomization free energy at 298.15 K (kcal/mol): -1527.221991565