Molecule SMILES: C#CC1CC2=CCCC12
Rotational constants A, B, C (GHz): 2.72279, 1.44928, 1.21175
Dipole moment mu (Debye): 0.3404
Isotropic polarizability alpha (Bohr^3): 87.6
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 1104.7285
Zero-point vibrational energy (Hartree): 0.159865
Internal energy at 0 K (Hartree): -348.706085
Internal energy at 298.15 K (Hartree): -348.698119
Enthalpy at 298.15 K (Hartree): -348.697175
Free energy at 298.15 K (Hartree): -348.738528
Heat capacity at 298.15 K (cal/mol K): 31.622
Atomization energy at 0 K (kcal/mol): -1934.238134163
Atomization energy at 298.15 K (kcal/mol): -1946.1275471861
Atomization enthalpy at 298.15 K (kcal/mol): -1956.796455204
Atomization free energy at 298.15 K (kcal/mol): -1805.597534145