Molecule SMILES: C#CC1C2CC3C2CC13
Rotational constants A, B, C (GHz): 3.47537, 1.51278, 1.31471
Dipole moment mu (Debye): 0.7891
Isotropic polarizability alpha (Bohr^3): 84.67
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0534
HOMO-LUMO gap (Hartree): 0.3059
Electronic spatial extent r2 (Bohr^2): 1016.8386
Zero-point vibrational energy (Hartree): 0.161467
Internal energy at 0 K (Hartree): -348.687256
Internal energy at 298.15 K (Hartree): -348.680329
Enthalpy at 298.15 K (Hartree): -348.679384
Free energy at 298.15 K (Hartree): -348.718251
Heat capacity at 298.15 K (cal/mol K): 29.366
Atomization energy at 0 K (kcal/mol): -1922.422767202
Atomization energy at 298.15 K (kcal/mol): -1934.964162076
Atomization enthalpy at 298.15 K (kcal/mol): -1945.632442585
Atomization free energy at 298.15 K (kcal/mol): -1792.8735341521