Molecule SMILES: OC(C#C)C1CCCC1
Rotational constants A, B, C (GHz): 3.11497, 1.04111, 0.9018
Dipole moment mu (Debye): 1.3147
Isotropic polarizability alpha (Bohr^3): 83.69
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2945
Electronic spatial extent r2 (Bohr^2): 1364.608
Zero-point vibrational energy (Hartree): 0.182422
Internal energy at 0 K (Hartree): -387.068385
Internal energy at 298.15 K (Hartree): -387.058801
Enthalpy at 298.15 K (Hartree): -387.057856
Free energy at 298.15 K (Hartree): -387.103855
Heat capacity at 298.15 K (cal/mol K): 35.664
Atomization energy at 0 K (kcal/mol): -2024.566172186
Atomization energy at 298.15 K (kcal/mol): -2037.216753626
Atomization enthalpy at 298.15 K (kcal/mol): -2049.071026145
Atomization free energy at 298.15 K (kcal/mol): -1884.198056467