Molecule SMILES: C#CC1C2NC2C1C#N
Rotational constants A, B, C (GHz): 1.97474, 1.9285, 1.20342
Dipole moment mu (Debye): 5.4537
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 1032.8471
Zero-point vibrational energy (Hartree): 0.112388
Internal energy at 0 K (Hartree): -379.594771
Internal energy at 298.15 K (Hartree): -379.586827
Enthalpy at 298.15 K (Hartree): -379.585883
Free energy at 298.15 K (Hartree): -379.62748
Heat capacity at 298.15 K (cal/mol K): 29.794
Atomization energy at 0 K (kcal/mol): -1567.521874563
Atomization energy at 298.15 K (kcal/mol): -1575.8696267901
Atomization enthalpy at 298.15 K (kcal/mol): -1584.166550788
Atomization free energy at 298.15 K (kcal/mol): -1465.173901645