Molecule SMILES: C#CCC1CCC=CC1
Rotational constants A, B, C (GHz): 3.6943, 0.96036, 0.80855
Dipole moment mu (Debye): 0.6769
Isotropic polarizability alpha (Bohr^3): 89.64
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 1441.5191
Zero-point vibrational energy (Hartree): 0.183079
Internal energy at 0 K (Hartree): -349.945079
Internal energy at 298.15 K (Hartree): -349.936197
Enthalpy at 298.15 K (Hartree): -349.935253
Free energy at 298.15 K (Hartree): -349.978743
Heat capacity at 298.15 K (cal/mol K): 34.418
Atomization energy at 0 K (kcal/mol): -2083.8664001951
Atomization energy at 298.15 K (kcal/mol): -2096.9581204621
Atomization enthalpy at 298.15 K (kcal/mol): -2108.81302049
Atomization free energy at 298.15 K (kcal/mol): -1942.6210268941