Molecule SMILES: CC12CC1(C#C)C1CC21
Rotational constants A, B, C (GHz): 2.37793, 1.63198, 1.33526
Dipole moment mu (Debye): 0.953
Isotropic polarizability alpha (Bohr^3): 86.96
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0411
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1060.9231
Zero-point vibrational energy (Hartree): 0.158246
Internal energy at 0 K (Hartree): -348.685564
Internal energy at 298.15 K (Hartree): -348.677174
Enthalpy at 298.15 K (Hartree): -348.67623
Free energy at 298.15 K (Hartree): -348.718025
Heat capacity at 298.15 K (cal/mol K): 33.408
Atomization energy at 0 K (kcal/mol): -1921.361021974
Atomization energy at 298.15 K (kcal/mol): -1932.9843711811
Atomization enthalpy at 298.15 K (kcal/mol): -1943.653279199
Atomization free energy at 298.15 K (kcal/mol): -1792.7317171181