Molecule SMILES: CC(C)(CC#CC=O)O
Rotational constants A, B, C (GHz): 4.27999, 0.63634, 0.62587
Dipole moment mu (Debye): 4.3345
Isotropic polarizability alpha (Bohr^3): 83.86
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): -0.0565
HOMO-LUMO gap (Hartree): 0.2053
Electronic spatial extent r2 (Bohr^2): 1824.8636
Zero-point vibrational energy (Hartree): 0.15442
Internal energy at 0 K (Hartree): -423.012168
Internal energy at 298.15 K (Hartree): -423.001251
Enthalpy at 298.15 K (Hartree): -423.000307
Free energy at 298.15 K (Hartree): -423.049631
Heat capacity at 298.15 K (cal/mol K): 38.061
Atomization energy at 0 K (kcal/mol): -1852.956265884
Atomization energy at 298.15 K (kcal/mol): -1862.9926448301
Atomization enthalpy at 298.15 K (kcal/mol): -1873.661552848
Atomization free energy at 298.15 K (kcal/mol): -1726.953713702