Molecule SMILES: OC1CCCC(C1)C#C
Rotational constants A, B, C (GHz): 2.29007, 1.31866, 1.06944
Dipole moment mu (Debye): 1.3652
Isotropic polarizability alpha (Bohr^3): 83.34
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.053
HOMO-LUMO gap (Hartree): 0.3082
Electronic spatial extent r2 (Bohr^2): 1228.9757
Zero-point vibrational energy (Hartree): 0.183227
Internal energy at 0 K (Hartree): -387.079315
Internal energy at 298.15 K (Hartree): -387.070367
Enthalpy at 298.15 K (Hartree): -387.069422
Free energy at 298.15 K (Hartree): -387.112528
Heat capacity at 298.15 K (cal/mol K): 35.276
Atomization energy at 0 K (kcal/mol): -2031.4248455561
Atomization energy at 298.15 K (kcal/mol): -2044.4745227201
Atomization enthalpy at 298.15 K (kcal/mol): -2056.328795239
Atomization free energy at 298.15 K (kcal/mol): -1889.6404420241