Molecule SMILES: CC#CC(CO)CO
Rotational constants A, B, C (GHz): 2.60463, 1.14382, 0.82942
Dipole moment mu (Debye): 2.0693
Isotropic polarizability alpha (Bohr^3): 73.03
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0583
HOMO-LUMO gap (Hartree): 0.2974
Electronic spatial extent r2 (Bohr^2): 1380.6067
Zero-point vibrational energy (Hartree): 0.150852
Internal energy at 0 K (Hartree): -384.903651
Internal energy at 298.15 K (Hartree): -384.893232
Enthalpy at 298.15 K (Hartree): -384.892287
Free energy at 298.15 K (Hartree): -384.940524
Heat capacity at 298.15 K (cal/mol K): 34.876
Atomization energy at 0 K (kcal/mol): -1688.7089226791
Atomization energy at 298.15 K (kcal/mol): -1698.1686208541
Atomization enthalpy at 298.15 K (kcal/mol): -1708.244532867
Atomization free energy at 298.15 K (kcal/mol): -1571.463258592