Molecule SMILES: CC#CC#CCC1CO1
Rotational constants A, B, C (GHz): 7.57817, 0.4723, 0.45401
Dipole moment mu (Debye): 1.5721
Isotropic polarizability alpha (Bohr^3): 97.62
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): -0.0037
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 2376.949
Zero-point vibrational energy (Hartree): 0.133439
Internal energy at 0 K (Hartree): -384.625026
Internal energy at 298.15 K (Hartree): -384.615044
Enthalpy at 298.15 K (Hartree): -384.6141
Free energy at 298.15 K (Hartree): -384.662629
Heat capacity at 298.15 K (cal/mol K): 33.705
Atomization energy at 0 K (kcal/mol): -1747.0396492831
Atomization energy at 298.15 K (kcal/mol): -1755.8862711651
Atomization enthalpy at 298.15 K (kcal/mol): -1765.369187173
Atomization free energy at 298.15 K (kcal/mol): -1634.7519338051