Molecule SMILES: C#CC1CC11CCC1
Rotational constants A, B, C (GHz): 3.84162, 1.52094, 1.28854
Dipole moment mu (Debye): 0.8935
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0476
HOMO-LUMO gap (Hartree): 0.285
Electronic spatial extent r2 (Bohr^2): 1001.2445
Zero-point vibrational energy (Hartree): 0.153075
Internal energy at 0 K (Hartree): -310.612474
Internal energy at 298.15 K (Hartree): -310.604588
Enthalpy at 298.15 K (Hartree): -310.603644
Free energy at 298.15 K (Hartree): -310.644684
Heat capacity at 298.15 K (cal/mol K): 30.345
Atomization energy at 0 K (kcal/mol): -1779.3444401121
Atomization energy at 298.15 K (kcal/mol): -1790.394873602
Atomization enthalpy at 298.15 K (kcal/mol): -1800.471413124
Atomization free energy at 298.15 K (kcal/mol): -1659.684748902