Molecule SMILES: CCC1CC2C(C#C)C12
Rotational constants A, B, C (GHz): 2.2491, 1.38718, 1.04825
Dipole moment mu (Debye): 0.8194
Isotropic polarizability alpha (Bohr^3): 88.23
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.049
HOMO-LUMO gap (Hartree): 0.2904
Electronic spatial extent r2 (Bohr^2): 1249.3561
Zero-point vibrational energy (Hartree): 0.181686
Internal energy at 0 K (Hartree): -349.895798
Internal energy at 298.15 K (Hartree): -349.886657
Enthalpy at 298.15 K (Hartree): -349.885713
Free energy at 298.15 K (Hartree): -349.929624
Heat capacity at 298.15 K (cal/mol K): 35.237
Atomization energy at 0 K (kcal/mol): -2052.9421291661
Atomization energy at 298.15 K (kcal/mol): -2065.8713246021
Atomization enthalpy at 298.15 K (kcal/mol): -2077.72622463
Atomization free energy at 298.15 K (kcal/mol): -1911.798412323