Molecule SMILES: OCCC(O)C#C
Rotational constants A, B, C (GHz): 5.77781, 1.29152, 1.10745
Dipole moment mu (Debye): 0.4306
Isotropic polarizability alpha (Bohr^3): 59.31
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2962
Electronic spatial extent r2 (Bohr^2): 1018.4298
Zero-point vibrational energy (Hartree): 0.122288
Internal energy at 0 K (Hartree): -345.605387
Internal energy at 298.15 K (Hartree): -345.596848
Enthalpy at 298.15 K (Hartree): -345.595904
Free energy at 298.15 K (Hartree): -345.638373
Heat capacity at 298.15 K (cal/mol K): 29.818
Atomization energy at 0 K (kcal/mol): -1405.7362491651
Atomization energy at 298.15 K (kcal/mol): -1413.709378519
Atomization enthalpy at 298.15 K (kcal/mol): -1422.007557535
Atomization free energy at 298.15 K (kcal/mol): -1308.5495377721