Molecule SMILES: C(C#CC#CCO)O
Rotational constants A, B, C (GHz): 15.30634, 0.5189, 0.50506
Dipole moment mu (Debye): 0.0006
Isotropic polarizability alpha (Bohr^3): 82.22
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 2065.9464
Zero-point vibrational energy (Hartree): 0.104522
Internal energy at 0 K (Hartree): -382.466352
Internal energy at 298.15 K (Hartree): -382.456787
Enthalpy at 298.15 K (Hartree): -382.455843
Free energy at 298.15 K (Hartree): -382.50377
Heat capacity at 298.15 K (cal/mol K): 31.015
Atomization energy at 0 K (kcal/mol): -1414.985104316
Atomization energy at 298.15 K (kcal/mol): -1421.4264842011
Atomization enthalpy at 298.15 K (kcal/mol): -1429.131039703
Atomization free energy at 298.15 K (kcal/mol): -1324.823356178