Molecule SMILES: OC(C#CC#C)C1CO1
Rotational constants A, B, C (GHz): 3.65092, 0.74643, 0.63856
Dipole moment mu (Debye): 1.5077
Isotropic polarizability alpha (Bohr^3): 84.27
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1665.6671
Zero-point vibrational energy (Hartree): 0.10918
Internal energy at 0 K (Hartree): -420.532756
Internal energy at 298.15 K (Hartree): -420.523311
Enthalpy at 298.15 K (Hartree): -420.522367
Free energy at 298.15 K (Hartree): -420.567936
Heat capacity at 298.15 K (cal/mol K): 33.365
Atomization energy at 0 K (kcal/mol): -1552.8061610041
Atomization energy at 298.15 K (kcal/mol): -1560.2120222221
Atomization enthalpy at 298.15 K (kcal/mol): -1568.50894622
Atomization free energy at 298.15 K (kcal/mol): -1452.112929319