Molecule SMILES: CC12CC1(CCC2)C#C
Rotational constants A, B, C (GHz): 2.45363, 1.54934, 1.16572
Dipole moment mu (Debye): 0.9315
Isotropic polarizability alpha (Bohr^3): 89.44
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.053
HOMO-LUMO gap (Hartree): 0.2849
Electronic spatial extent r2 (Bohr^2): 1147.4662
Zero-point vibrational energy (Hartree): 0.182491
Internal energy at 0 K (Hartree): -349.938176
Internal energy at 298.15 K (Hartree): -349.929348
Enthalpy at 298.15 K (Hartree): -349.928404
Free energy at 298.15 K (Hartree): -349.970948
Heat capacity at 298.15 K (cal/mol K): 35.243
Atomization energy at 0 K (kcal/mol): -2079.534705568
Atomization energy at 298.15 K (kcal/mol): -2092.6603113211
Atomization enthalpy at 298.15 K (kcal/mol): -2104.515211349
Atomization free energy at 298.15 K (kcal/mol): -1937.7295942391