Molecule SMILES: C#CC1CC2CCC2C1
Rotational constants A, B, C (GHz): 2.39318, 1.55111, 1.39686
Dipole moment mu (Debye): 0.7251
Isotropic polarizability alpha (Bohr^3): 85.98
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.048
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 1071.2132
Zero-point vibrational energy (Hartree): 0.184256
Internal energy at 0 K (Hartree): -349.927522
Internal energy at 298.15 K (Hartree): -349.919387
Enthalpy at 298.15 K (Hartree): -349.918443
Free energy at 298.15 K (Hartree): -349.960017
Heat capacity at 298.15 K (cal/mol K): 32.685
Atomization energy at 0 K (kcal/mol): -2072.8492246821
Atomization energy at 298.15 K (kcal/mol): -2086.409694172
Atomization enthalpy at 298.15 K (kcal/mol): -2098.2645942
Atomization free energy at 298.15 K (kcal/mol): -1930.8702933601