Molecule SMILES: CC#CCC(CO)CO
Rotational constants A, B, C (GHz): 3.19078, 0.69451, 0.60213
Dipole moment mu (Debye): 3.3907
Isotropic polarizability alpha (Bohr^3): 84.1
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0543
HOMO-LUMO gap (Hartree): 0.2961
Electronic spatial extent r2 (Bohr^2): 1874.6228
Zero-point vibrational energy (Hartree): 0.179985
Internal energy at 0 K (Hartree): -424.196809
Internal energy at 298.15 K (Hartree): -424.185525
Enthalpy at 298.15 K (Hartree): -424.184581
Free energy at 298.15 K (Hartree): -424.235237
Heat capacity at 298.15 K (cal/mol K): 38.99
Atomization energy at 0 K (kcal/mol): -1968.477535239
Atomization energy at 298.15 K (kcal/mol): -1980.0607238701
Atomization enthalpy at 298.15 K (kcal/mol): -1991.915623898
Atomization free energy at 298.15 K (kcal/mol): -1829.7095674701