Molecule SMILES: C#CCC12CC3C(C1)C23
Rotational constants A, B, C (GHz): 4.08029, 1.14243, 1.1133
Dipole moment mu (Debye): 0.7872
Isotropic polarizability alpha (Bohr^3): 83.78
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.052
HOMO-LUMO gap (Hartree): 0.299
Electronic spatial extent r2 (Bohr^2): 1160.7565
Zero-point vibrational energy (Hartree): 0.159188
Internal energy at 0 K (Hartree): -348.670768
Internal energy at 298.15 K (Hartree): -348.662904
Enthalpy at 298.15 K (Hartree): -348.66196
Free energy at 298.15 K (Hartree): -348.703266
Heat capacity at 298.15 K (cal/mol K): 31.515
Atomization energy at 0 K (kcal/mol): -1912.0763988101
Atomization energy at 298.15 K (kcal/mol): -1924.0298177511
Atomization enthalpy at 298.15 K (kcal/mol): -1934.698725769
Atomization free energy at 298.15 K (kcal/mol): -1783.470311787