Molecule SMILES: C#CC1(CNC=N1)C#N
Rotational constants A, B, C (GHz): 2.2494, 1.6576, 1.23625
Dipole moment mu (Debye): 5.8197
Isotropic polarizability alpha (Bohr^3): 72.65
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0051
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1024.7492
Zero-point vibrational energy (Hartree): 0.101087
Internal energy at 0 K (Hartree): -395.702169
Internal energy at 298.15 K (Hartree): -395.69405
Enthalpy at 298.15 K (Hartree): -395.693105
Free energy at 298.15 K (Hartree): -395.735027
Heat capacity at 298.15 K (cal/mol K): 29.838
Atomization energy at 0 K (kcal/mol): -1486.3109148011
Atomization energy at 298.15 K (kcal/mol): -1493.6596727001
Atomization enthalpy at 298.15 K (kcal/mol): -1501.362973184
Atomization free energy at 298.15 K (kcal/mol): -1390.433814691