Molecule SMILES: C#CC12CC3C(CC1)C23
Rotational constants A, B, C (GHz): 3.2934, 1.49478, 1.2817
Dipole moment mu (Debye): 0.7651
Isotropic polarizability alpha (Bohr^3): 84.7
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.051
HOMO-LUMO gap (Hartree): 0.298
Electronic spatial extent r2 (Bohr^2): 1039.8934
Zero-point vibrational energy (Hartree): 0.160759
Internal energy at 0 K (Hartree): -348.706205
Internal energy at 298.15 K (Hartree): -348.698798
Enthalpy at 298.15 K (Hartree): -348.697854
Free energy at 298.15 K (Hartree): -348.737635
Heat capacity at 298.15 K (cal/mol K): 30.73
Atomization energy at 0 K (kcal/mol): -1934.3134352431
Atomization energy at 298.15 K (kcal/mol): -1946.5536257971
Atomization enthalpy at 298.15 K (kcal/mol): -1957.222533815
Atomization free energy at 298.15 K (kcal/mol): -1805.0371686081