Molecule SMILES: C#CC12CC3CCC1C23
Rotational constants A, B, C (GHz): 4.01509, 1.29298, 1.16847
Dipole moment mu (Debye): 1.0547
Isotropic polarizability alpha (Bohr^3): 86.67
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.044
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1103.7343
Zero-point vibrational energy (Hartree): 0.160863
Internal energy at 0 K (Hartree): -348.710185
Internal energy at 298.15 K (Hartree): -348.702736
Enthalpy at 298.15 K (Hartree): -348.701792
Free energy at 298.15 K (Hartree): -348.741727
Heat capacity at 298.15 K (cal/mol K): 30.675
Atomization energy at 0 K (kcal/mol): -1936.8109210631
Atomization energy at 298.15 K (kcal/mol): -1949.0247562391
Atomization enthalpy at 298.15 K (kcal/mol): -1959.693664257
Atomization free energy at 298.15 K (kcal/mol): -1807.6049354361