Molecule SMILES: C#CC1C2CC2C11CC1
Rotational constants A, B, C (GHz): 2.20707, 1.74702, 1.20656
Dipole moment mu (Debye): 0.789
Isotropic polarizability alpha (Bohr^3): 85.33
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0464
HOMO-LUMO gap (Hartree): 0.2935
Electronic spatial extent r2 (Bohr^2): 1091.4692
Zero-point vibrational energy (Hartree): 0.158539
Internal energy at 0 K (Hartree): -348.674125
Internal energy at 298.15 K (Hartree): -348.665938
Enthalpy at 298.15 K (Hartree): -348.664994
Free energy at 298.15 K (Hartree): -348.706633
Heat capacity at 298.15 K (cal/mol K): 32.67
Atomization energy at 0 K (kcal/mol): -1914.182946523
Atomization energy at 298.15 K (kcal/mol): -1925.9336800571
Atomization enthalpy at 298.15 K (kcal/mol): -1936.602588075
Atomization free energy at 298.15 K (kcal/mol): -1785.5831345901