Molecule SMILES: C#CC#CC1CCO1
Rotational constants A, B, C (GHz): 8.49097, 0.83806, 0.81537
Dipole moment mu (Debye): 1.9441
Isotropic polarizability alpha (Bohr^3): 80.71
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1363.0101
Zero-point vibrational energy (Hartree): 0.105787
Internal energy at 0 K (Hartree): -345.323308
Internal energy at 298.15 K (Hartree): -345.315398
Enthalpy at 298.15 K (Hartree): -345.314454
Free energy at 298.15 K (Hartree): -345.356539
Heat capacity at 298.15 K (cal/mol K): 27.88
Atomization energy at 0 K (kcal/mol): -1461.899559683
Atomization energy at 298.15 K (kcal/mol): -1469.3800944721
Atomization enthalpy at 298.15 K (kcal/mol): -1477.084649974
Atomization free energy at 298.15 K (kcal/mol): -1369.3664550341