Molecule SMILES: CC#CC12CC1CC2
Rotational constants A, B, C (GHz): 5.52733, 1.07638, 0.99994
Dipole moment mu (Debye): 0.2701
Isotropic polarizability alpha (Bohr^3): 83.91
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): 0.0474
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 1238.9471
Zero-point vibrational energy (Hartree): 0.15338
Internal energy at 0 K (Hartree): -310.622684
Internal energy at 298.15 K (Hartree): -310.614349
Enthalpy at 298.15 K (Hartree): -310.613405
Free energy at 298.15 K (Hartree): -310.657172
Heat capacity at 298.15 K (cal/mol K): 30.184
Atomization energy at 0 K (kcal/mol): -1785.751307002
Atomization energy at 298.15 K (kcal/mol): -1796.5199889511
Atomization enthalpy at 298.15 K (kcal/mol): -1806.596528473
Atomization free energy at 298.15 K (kcal/mol): -1667.521081294