Molecule SMILES: CC1CCCC(=C1)C#C
Rotational constants A, B, C (GHz): 2.75652, 1.15454, 0.85646
Dipole moment mu (Debye): 0.9526
Isotropic polarizability alpha (Bohr^3): 95.31
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1389.886
Zero-point vibrational energy (Hartree): 0.182809
Internal energy at 0 K (Hartree): -349.955304
Internal energy at 298.15 K (Hartree): -349.946261
Enthalpy at 298.15 K (Hartree): -349.945316
Free energy at 298.15 K (Hartree): -349.988781
Heat capacity at 298.15 K (cal/mol K): 35.242
Atomization energy at 0 K (kcal/mol): -2090.2826797201
Atomization energy at 298.15 K (kcal/mol): -2103.2733710381
Atomization enthalpy at 298.15 K (kcal/mol): -2115.127643557
Atomization free energy at 298.15 K (kcal/mol): -1948.9199622361