Molecule SMILES: C#CC1CN2N=CN=C12
Rotational constants A, B, C (GHz): 4.3263, 1.24768, 1.05847
Dipole moment mu (Debye): 3.3005
Isotropic polarizability alpha (Bohr^3): 73.61
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 1086.2723
Zero-point vibrational energy (Hartree): 0.102604
Internal energy at 0 K (Hartree): -395.672272
Internal energy at 298.15 K (Hartree): -395.665069
Enthalpy at 298.15 K (Hartree): -395.664124
Free energy at 298.15 K (Hartree): -395.704508
Heat capacity at 298.15 K (cal/mol K): 26.479
Atomization energy at 0 K (kcal/mol): -1467.550278228
Atomization energy at 298.15 K (kcal/mol): -1475.4738343711
Atomization enthalpy at 298.15 K (kcal/mol): -1483.177134855
Atomization free energy at 298.15 K (kcal/mol): -1371.28286752