Molecule SMILES: C#CC1(NC2CC12)C#N
Rotational constants A, B, C (GHz): 2.22138, 1.77106, 1.19014
Dipole moment mu (Debye): 3.1695
Isotropic polarizability alpha (Bohr^3): 75.62
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 1037.5894
Zero-point vibrational energy (Hartree): 0.111736
Internal energy at 0 K (Hartree): -379.585715
Internal energy at 298.15 K (Hartree): -379.577707
Enthalpy at 298.15 K (Hartree): -379.576763
Free energy at 298.15 K (Hartree): -379.618177
Heat capacity at 298.15 K (cal/mol K): 30.555
Atomization energy at 0 K (kcal/mol): -1561.839153059
Atomization energy at 298.15 K (kcal/mol): -1570.14674471
Atomization enthalpy at 298.15 K (kcal/mol): -1578.443668708
Atomization free energy at 298.15 K (kcal/mol): -1459.336185418