Molecule SMILES: C#CC1CC=CC1
Rotational constants A, B, C (GHz): 6.71526, 1.88683, 1.57022
Dipole moment mu (Debye): 0.6745
Isotropic polarizability alpha (Bohr^3): 67.72
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 779.235
Zero-point vibrational energy (Hartree): 0.12557
Internal energy at 0 K (Hartree): -271.361537
Internal energy at 298.15 K (Hartree): -271.354967
Enthalpy at 298.15 K (Hartree): -271.354023
Free energy at 298.15 K (Hartree): -271.39192
Heat capacity at 298.15 K (cal/mol K): 24.991
Atomization energy at 0 K (kcal/mol): -1526.069885041
Atomization energy at 298.15 K (kcal/mol): -1535.279834634
Atomization enthalpy at 298.15 K (kcal/mol): -1543.57801365
Atomization free energy at 298.15 K (kcal/mol): -1427.7618150651