Molecule SMILES: C#CC1CC23CC(C2)C13
Rotational constants A, B, C (GHz): 3.61365, 1.35436, 1.21645
Dipole moment mu (Debye): 0.6988
Isotropic polarizability alpha (Bohr^3): 87.84
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0439
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1079.6886
Zero-point vibrational energy (Hartree): 0.159489
Internal energy at 0 K (Hartree): -348.599836
Internal energy at 298.15 K (Hartree): -348.592398
Enthalpy at 298.15 K (Hartree): -348.591454
Free energy at 298.15 K (Hartree): -348.631319
Heat capacity at 298.15 K (cal/mol K): 30.954
Atomization energy at 0 K (kcal/mol): -1867.565930422
Atomization energy at 298.15 K (kcal/mol): -1879.7866681971
Atomization enthalpy at 298.15 K (kcal/mol): -1890.455576215
Atomization free energy at 298.15 K (kcal/mol): -1738.3229217641