Molecule SMILES: C#CC(=O)CC(=O)CO
Rotational constants A, B, C (GHz): 3.48511, 0.88788, 0.78043
Dipole moment mu (Debye): 3.8045
Isotropic polarizability alpha (Bohr^3): 70.97
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): -0.084
HOMO-LUMO gap (Hartree): 0.1867
Electronic spatial extent r2 (Bohr^2): 1419.6073
Zero-point vibrational energy (Hartree): 0.108293
Internal energy at 0 K (Hartree): -457.748234
Internal energy at 298.15 K (Hartree): -457.738539
Enthalpy at 298.15 K (Hartree): -457.737595
Free energy at 298.15 K (Hartree): -457.78532
Heat capacity at 298.15 K (cal/mol K): 33.236
Atomization energy at 0 K (kcal/mol): -1551.3446925431
Atomization energy at 298.15 K (kcal/mol): -1558.593049002
Atomization enthalpy at 298.15 K (kcal/mol): -1566.889973
Atomization free energy at 298.15 K (kcal/mol): -1451.59146934