Molecule SMILES: C#CC1NC2(CC12)C#N
Rotational constants A, B, C (GHz): 5.61464, 0.97784, 0.91289
Dipole moment mu (Debye): 3.6023
Isotropic polarizability alpha (Bohr^3): 78.28
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0094
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 1232.2346
Zero-point vibrational energy (Hartree): 0.112254
Internal energy at 0 K (Hartree): -379.595241
Internal energy at 298.15 K (Hartree): -379.587237
Enthalpy at 298.15 K (Hartree): -379.586292
Free energy at 298.15 K (Hartree): -379.627913
Heat capacity at 298.15 K (cal/mol K): 30.251
Atomization energy at 0 K (kcal/mol): -1567.816803793
Atomization energy at 298.15 K (kcal/mol): -1576.1269054801
Atomization enthalpy at 298.15 K (kcal/mol): -1584.423201969
Atomization free energy at 298.15 K (kcal/mol): -1465.445613042