Molecule SMILES: CC1CC2(CCC12)C#C
Rotational constants A, B, C (GHz): 2.86544, 1.29652, 1.0608
Dipole moment mu (Debye): 0.8285
Isotropic polarizability alpha (Bohr^3): 89.61
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0433
HOMO-LUMO gap (Hartree): 0.2849
Electronic spatial extent r2 (Bohr^2): 1224.2249
Zero-point vibrational energy (Hartree): 0.181882
Internal energy at 0 K (Hartree): -349.903393
Internal energy at 298.15 K (Hartree): -349.894474
Enthalpy at 298.15 K (Hartree): -349.89353
Free energy at 298.15 K (Hartree): -349.936794
Heat capacity at 298.15 K (cal/mol K): 35.003
Atomization energy at 0 K (kcal/mol): -2057.708060021
Atomization energy at 298.15 K (kcal/mol): -2070.7765624551
Atomization enthalpy at 298.15 K (kcal/mol): -2082.631462483
Atomization free energy at 298.15 K (kcal/mol): -1916.2976518531