Molecule SMILES: C#CC1CC2CCCC12
Rotational constants A, B, C (GHz): 2.71608, 1.44322, 1.21339
Dipole moment mu (Debye): 0.7425
Isotropic polarizability alpha (Bohr^3): 86.96
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.051
HOMO-LUMO gap (Hartree): 0.304
Electronic spatial extent r2 (Bohr^2): 1123.0551
Zero-point vibrational energy (Hartree): 0.184299
Internal energy at 0 K (Hartree): -349.931689
Internal energy at 298.15 K (Hartree): -349.923578
Enthalpy at 298.15 K (Hartree): -349.922634
Free energy at 298.15 K (Hartree): -349.96437
Heat capacity at 298.15 K (cal/mol K): 32.65
Atomization energy at 0 K (kcal/mol): -2075.464054685
Atomization energy at 298.15 K (kcal/mol): -2089.0395843911
Atomization enthalpy at 298.15 K (kcal/mol): -2100.894484419
Atomization free energy at 298.15 K (kcal/mol): -1933.601840037