Molecule SMILES: C#CC12CC1C1CCC21
Rotational constants A, B, C (GHz): 3.79014, 1.26481, 1.14745
Dipole moment mu (Debye): 0.9179
Isotropic polarizability alpha (Bohr^3): 86.98
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0358
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 1126.7212
Zero-point vibrational energy (Hartree): 0.159528
Internal energy at 0 K (Hartree): -348.670553
Internal energy at 298.15 K (Hartree): -348.66285
Enthalpy at 298.15 K (Hartree): -348.661906
Free energy at 298.15 K (Hartree): -348.702354
Heat capacity at 298.15 K (cal/mol K): 31.621
Atomization energy at 0 K (kcal/mol): -1911.941484375
Atomization energy at 298.15 K (kcal/mol): -1923.9959322651
Atomization enthalpy at 298.15 K (kcal/mol): -1934.664840283
Atomization free energy at 298.15 K (kcal/mol): -1782.8980235791