Molecule SMILES: C#CC12CN3C(C=C1)C23
Rotational constants A, B, C (GHz): 3.59638, 1.55186, 1.33074
Dipole moment mu (Debye): 1.1249
Isotropic polarizability alpha (Bohr^3): 79.29
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0056
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 965.702
Zero-point vibrational energy (Hartree): 0.12485
Internal energy at 0 K (Hartree): -363.526673
Internal energy at 298.15 K (Hartree): -363.519773
Enthalpy at 298.15 K (Hartree): -363.518829
Free energy at 298.15 K (Hartree): -363.557615
Heat capacity at 298.15 K (cal/mol K): 28.526
Atomization energy at 0 K (kcal/mol): -1673.393938025
Atomization energy at 298.15 K (kcal/mol): -1683.285989901
Atomization enthalpy at 298.15 K (kcal/mol): -1692.175909904
Atomization free energy at 298.15 K (kcal/mol): -1563.559782737