Molecule SMILES: OC(C#C)C#CCC=O
Rotational constants A, B, C (GHz): 3.20585, 0.65987, 0.5644
Dipole moment mu (Debye): 1.5643
Isotropic polarizability alpha (Bohr^3): 76.95
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.0354
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1848.7316
Zero-point vibrational energy (Hartree): 0.107835
Internal energy at 0 K (Hartree): -420.553903
Internal energy at 298.15 K (Hartree): -420.543693
Enthalpy at 298.15 K (Hartree): -420.542749
Free energy at 298.15 K (Hartree): -420.591687
Heat capacity at 298.15 K (cal/mol K): 34.451
Atomization energy at 0 K (kcal/mol): -1566.0760938271
Atomization energy at 298.15 K (kcal/mol): -1573.0019106601
Atomization enthalpy at 298.15 K (kcal/mol): -1581.298834658
Atomization free energy at 298.15 K (kcal/mol): -1467.0168955781