Molecule SMILES: CCc1cc(on1)C#C
Rotational constants A, B, C (GHz): 4.89862, 0.90048, 0.79858
Dipole moment mu (Debye): 2.9006
Isotropic polarizability alpha (Bohr^3): 83.46
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0423
HOMO-LUMO gap (Hartree): 0.205
Electronic spatial extent r2 (Bohr^2): 1422.2963
Zero-point vibrational energy (Hartree): 0.12321
Internal energy at 0 K (Hartree): -400.722171
Internal energy at 298.15 K (Hartree): -400.713623
Enthalpy at 298.15 K (Hartree): -400.712679
Free energy at 298.15 K (Hartree): -400.756018
Heat capacity at 298.15 K (cal/mol K): 31.172
Atomization energy at 0 K (kcal/mol): -1659.394839744
Atomization energy at 298.15 K (kcal/mol): -1668.252129279
Atomization enthalpy at 298.15 K (kcal/mol): -1677.142049282
Atomization free energy at 298.15 K (kcal/mol): -1551.127574429