Molecule SMILES: CC(C#C)C(CO)CO
Rotational constants A, B, C (GHz): 2.08118, 1.18933, 0.83813
Dipole moment mu (Debye): 2.6977
Isotropic polarizability alpha (Bohr^3): 80.86
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0521
HOMO-LUMO gap (Hartree): 0.2976
Electronic spatial extent r2 (Bohr^2): 1412.3638
Zero-point vibrational energy (Hartree): 0.179389
Internal energy at 0 K (Hartree): -424.177018
Internal energy at 298.15 K (Hartree): -424.166009
Enthalpy at 298.15 K (Hartree): -424.165064
Free energy at 298.15 K (Hartree): -424.212991
Heat capacity at 298.15 K (cal/mol K): 39.999
Atomization energy at 0 K (kcal/mol): -1956.05850462
Atomization energy at 298.15 K (kcal/mol): -1967.8142582261
Atomization enthalpy at 298.15 K (kcal/mol): -1979.668530745
Atomization free energy at 298.15 K (kcal/mol): -1815.7500022561