Molecule SMILES: C#CCCC1CCCO1
Rotational constants A, B, C (GHz): 5.22604, 0.70509, 0.6572
Dipole moment mu (Debye): 2.161
Isotropic polarizability alpha (Bohr^3): 85.43
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 1727.9431
Zero-point vibrational energy (Hartree): 0.182098
Internal energy at 0 K (Hartree): -387.070132
Internal energy at 298.15 K (Hartree): -387.060594
Enthalpy at 298.15 K (Hartree): -387.059649
Free energy at 298.15 K (Hartree): -387.105922
Heat capacity at 298.15 K (cal/mol K): 34.769
Atomization energy at 0 K (kcal/mol): -2025.6624304091
Atomization energy at 298.15 K (kcal/mol): -2038.3418772631
Atomization enthalpy at 298.15 K (kcal/mol): -2050.196149782
Atomization free energy at 298.15 K (kcal/mol): -1885.4951175701