Molecule SMILES: C1CC1CC#CC2CC2
Rotational constants A, B, C (GHz): 5.92615, 0.55459, 0.54021
Dipole moment mu (Debye): 0.2525
Isotropic polarizability alpha (Bohr^3): 94.54
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0559
HOMO-LUMO gap (Hartree): 0.2819
Electronic spatial extent r2 (Bohr^2): 2121.1642
Zero-point vibrational energy (Hartree): 0.182198
Internal energy at 0 K (Hartree): -349.90286
Internal energy at 298.15 K (Hartree): -349.893283
Enthalpy at 298.15 K (Hartree): -349.892338
Free energy at 298.15 K (Hartree): -349.939284
Heat capacity at 298.15 K (cal/mol K): 34.975
Atomization energy at 0 K (kcal/mol): -2057.373597724
Atomization energy at 298.15 K (kcal/mol): -2070.0291992361
Atomization enthalpy at 298.15 K (kcal/mol): -2081.883471755
Atomization free energy at 298.15 K (kcal/mol): -1917.860149263