Molecule SMILES: Cc1cc(on1)C#C
Rotational constants A, B, C (GHz): 7.55125, 1.28242, 1.10377
Dipole moment mu (Debye): 2.9023
Isotropic polarizability alpha (Bohr^3): 71.82
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1020.9248
Zero-point vibrational energy (Hartree): 0.094551
Internal energy at 0 K (Hartree): -361.434433
Internal energy at 298.15 K (Hartree): -361.427178
Enthalpy at 298.15 K (Hartree): -361.426233
Free energy at 298.15 K (Hartree): -361.465946
Heat capacity at 298.15 K (cal/mol K): 26.399
Atomization energy at 0 K (kcal/mol): -1383.027325964
Atomization energy at 298.15 K (kcal/mol): -1390.029698895
Atomization enthalpy at 298.15 K (kcal/mol): -1397.140630883
Atomization free energy at 298.15 K (kcal/mol): -1295.79353482