Molecule SMILES: C#CCC1CCCC=C1
Rotational constants A, B, C (GHz): 3.86917, 0.94176, 0.80199
Dipole moment mu (Debye): 0.9151
Isotropic polarizability alpha (Bohr^3): 90.73
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 1458.4486
Zero-point vibrational energy (Hartree): 0.183278
Internal energy at 0 K (Hartree): -349.94454
Internal energy at 298.15 K (Hartree): -349.935693
Enthalpy at 298.15 K (Hartree): -349.934749
Free energy at 298.15 K (Hartree): -349.978202
Heat capacity at 298.15 K (cal/mol K): 34.329
Atomization energy at 0 K (kcal/mol): -2083.5281728441
Atomization energy at 298.15 K (kcal/mol): -2096.6418559261
Atomization enthalpy at 298.15 K (kcal/mol): -2108.496755954
Atomization free energy at 298.15 K (kcal/mol): -1942.2815445251