Molecule SMILES: CC#CC1CC2CCC12
Rotational constants A, B, C (GHz): 3.50824, 0.93163, 0.84552
Dipole moment mu (Debye): 0.0971
Isotropic polarizability alpha (Bohr^3): 91.55
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.055
HOMO-LUMO gap (Hartree): 0.2912
Electronic spatial extent r2 (Bohr^2): 1477.1712
Zero-point vibrational energy (Hartree): 0.182619
Internal energy at 0 K (Hartree): -349.908415
Internal energy at 298.15 K (Hartree): -349.899197
Enthalpy at 298.15 K (Hartree): -349.898252
Free energy at 298.15 K (Hartree): -349.944153
Heat capacity at 298.15 K (cal/mol K): 33.798
Atomization energy at 0 K (kcal/mol): -2060.859410219
Atomization energy at 298.15 K (kcal/mol): -2073.7402874621
Atomization enthalpy at 298.15 K (kcal/mol): -2085.594559981
Atomization free energy at 298.15 K (kcal/mol): -1920.915490584