Molecule SMILES: CC1C(C#C)C11CCC1
Rotational constants A, B, C (GHz): 2.35065, 1.33013, 1.09215
Dipole moment mu (Debye): 0.8662
Isotropic polarizability alpha (Bohr^3): 90.02
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0485
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 1236.8282
Zero-point vibrational energy (Hartree): 0.180979
Internal energy at 0 K (Hartree): -349.904196
Internal energy at 298.15 K (Hartree): -349.894718
Enthalpy at 298.15 K (Hartree): -349.893774
Free energy at 298.15 K (Hartree): -349.938411
Heat capacity at 298.15 K (cal/mol K): 35.957
Atomization energy at 0 K (kcal/mol): -2058.2119497481
Atomization energy at 298.15 K (kcal/mol): -2070.9296746511
Atomization enthalpy at 298.15 K (kcal/mol): -2082.784574679
Atomization free energy at 298.15 K (kcal/mol): -1917.312333906