Molecule SMILES: CC#CC12CC3C1CC23
Rotational constants A, B, C (GHz): 3.96026, 1.0085, 0.89786
Dipole moment mu (Debye): 0.3298
Isotropic polarizability alpha (Bohr^3): 91.59
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0488
HOMO-LUMO gap (Hartree): 0.2834
Electronic spatial extent r2 (Bohr^2): 1370.0946
Zero-point vibrational energy (Hartree): 0.15909
Internal energy at 0 K (Hartree): -348.660519
Internal energy at 298.15 K (Hartree): -348.652183
Enthalpy at 298.15 K (Hartree): -348.651239
Free energy at 298.15 K (Hartree): -348.69505
Heat capacity at 298.15 K (cal/mol K): 31.306
Atomization energy at 0 K (kcal/mol): -1905.6450590691
Atomization energy at 298.15 K (kcal/mol): -1917.3022937621
Atomization enthalpy at 298.15 K (kcal/mol): -1927.97120178
Atomization free energy at 298.15 K (kcal/mol): -1778.314697843