Molecule SMILES: C#CC12CC(C1)(C2)C#N
Rotational constants A, B, C (GHz): 6.19225, 0.91988, 0.91986
Dipole moment mu (Debye): 3.8155
Isotropic polarizability alpha (Bohr^3): 83.51
HOMO energy (Hartree): -0.2763
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2876
Electronic spatial extent r2 (Bohr^2): 1260.5387
Zero-point vibrational energy (Hartree): 0.124457
Internal energy at 0 K (Hartree): -363.548434
Internal energy at 298.15 K (Hartree): -363.540634
Enthalpy at 298.15 K (Hartree): -363.53969
Free energy at 298.15 K (Hartree): -363.580652
Heat capacity at 298.15 K (cal/mol K): 30.31
Atomization energy at 0 K (kcal/mol): -1687.049161374
Atomization energy at 298.15 K (kcal/mol): -1696.3764551501
Atomization enthalpy at 298.15 K (kcal/mol): -1705.266375153
Atomization free energy at 298.15 K (kcal/mol): -1578.0157075701