Molecule SMILES: C#CC1CCC2CCC12
Rotational constants A, B, C (GHz): 2.8768, 1.39505, 1.09891
Dipole moment mu (Debye): 0.7997
Isotropic polarizability alpha (Bohr^3): 87.24
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0583
HOMO-LUMO gap (Hartree): 0.3112
Electronic spatial extent r2 (Bohr^2): 1166.9875
Zero-point vibrational energy (Hartree): 0.184185
Internal energy at 0 K (Hartree): -349.929816
Internal energy at 298.15 K (Hartree): -349.921629
Enthalpy at 298.15 K (Hartree): -349.920685
Free energy at 298.15 K (Hartree): -349.962536
Heat capacity at 298.15 K (cal/mol K): 32.755
Atomization energy at 0 K (kcal/mol): -2074.2887303281
Atomization energy at 298.15 K (kcal/mol): -2087.8165693501
Atomization enthalpy at 298.15 K (kcal/mol): -2099.671469378
Atomization free energy at 298.15 K (kcal/mol): -1932.4509885311