Molecule SMILES: C(C=O)C#CC#CCO
Rotational constants A, B, C (GHz): 9.47025, 0.39117, 0.38578
Dipole moment mu (Debye): 1.9504
Isotropic polarizability alpha (Bohr^3): 91.78
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0417
HOMO-LUMO gap (Hartree): 0.2025
Electronic spatial extent r2 (Bohr^2): 2656.3994
Zero-point vibrational energy (Hartree): 0.109121
Internal energy at 0 K (Hartree): -420.576651
Internal energy at 298.15 K (Hartree): -420.566446
Enthalpy at 298.15 K (Hartree): -420.565502
Free energy at 298.15 K (Hartree): -420.614924
Heat capacity at 298.15 K (cal/mol K): 33.47
Atomization energy at 0 K (kcal/mol): -1580.3506685591
Atomization energy at 298.15 K (kcal/mol): -1587.2796229371
Atomization enthalpy at 298.15 K (kcal/mol): -1595.576546935
Atomization free energy at 298.15 K (kcal/mol): -1481.5983222111