Molecule SMILES: C#CC12CC1(CC2)C#N
Rotational constants A, B, C (GHz): 2.1848, 1.60078, 1.13221
Dipole moment mu (Debye): 4.1267
Isotropic polarizability alpha (Bohr^3): 82.69
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.009
HOMO-LUMO gap (Hartree): 0.2426
Electronic spatial extent r2 (Bohr^2): 1102.0334
Zero-point vibrational energy (Hartree): 0.123868
Internal energy at 0 K (Hartree): -363.57125
Internal energy at 298.15 K (Hartree): -363.563066
Enthalpy at 298.15 K (Hartree): -363.562122
Free energy at 298.15 K (Hartree): -363.603973
Heat capacity at 298.15 K (cal/mol K): 31.196
Atomization energy at 0 K (kcal/mol): -1701.3664067181
Atomization energy at 298.15 K (kcal/mol): -1710.4527370381
Atomization enthalpy at 298.15 K (kcal/mol): -1719.342657041
Atomization free energy at 298.15 K (kcal/mol): -1592.6498449591