Molecule SMILES: C#CCC1CC2CCC12
Rotational constants A, B, C (GHz): 4.13599, 0.94352, 0.8745
Dipole moment mu (Debye): 0.8605
Isotropic polarizability alpha (Bohr^3): 87.89
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0587
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 1392.5099
Zero-point vibrational energy (Hartree): 0.182504
Internal energy at 0 K (Hartree): -349.894919
Internal energy at 298.15 K (Hartree): -349.886184
Enthalpy at 298.15 K (Hartree): -349.88524
Free energy at 298.15 K (Hartree): -349.928929
Heat capacity at 298.15 K (cal/mol K): 33.745
Atomization energy at 0 K (kcal/mol): -2052.3905487551
Atomization energy at 298.15 K (kcal/mol): -2065.5745128451
Atomization enthalpy at 298.15 K (kcal/mol): -2077.429412873
Atomization free energy at 298.15 K (kcal/mol): -1911.362293568