Molecule SMILES: CC(C)(C#CC=O)O
Rotational constants A, B, C (GHz): 4.38387, 0.8975, 0.88911
Dipole moment mu (Debye): 3.9935
Isotropic polarizability alpha (Bohr^3): 72.9
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): -0.0602
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 1342.591
Zero-point vibrational energy (Hartree): 0.126177
Internal energy at 0 K (Hartree): -383.718167
Internal energy at 298.15 K (Hartree): -383.708531
Enthalpy at 298.15 K (Hartree): -383.707587
Free energy at 298.15 K (Hartree): -383.753067
Heat capacity at 298.15 K (cal/mol K): 33.224
Atomization energy at 0 K (kcal/mol): -1572.6586632371
Atomization energy at 298.15 K (kcal/mol): -1580.832595471
Atomization enthalpy at 298.15 K (kcal/mol): -1589.723142983
Atomization free energy at 298.15 K (kcal/mol): -1467.545885665