Molecule SMILES: CC(C)(CC(=O)C=O)O
Rotational constants A, B, C (GHz): 2.82458, 0.99461, 0.87785
Dipole moment mu (Debye): 1.0062
Isotropic polarizability alpha (Bohr^3): 72.64
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): -0.1061
HOMO-LUMO gap (Hartree): 0.1533
Electronic spatial extent r2 (Bohr^2): 1382.733
Zero-point vibrational energy (Hartree): 0.15461
Internal energy at 0 K (Hartree): -460.190765
Internal energy at 298.15 K (Hartree): -460.180533
Enthalpy at 298.15 K (Hartree): -460.179589
Free energy at 298.15 K (Hartree): -460.22635
Heat capacity at 298.15 K (cal/mol K): 37.078
Atomization energy at 0 K (kcal/mol): -1828.3516379941
Atomization energy at 298.15 K (kcal/mol): -1838.8172330961
Atomization enthalpy at 298.15 K (kcal/mol): -1849.486141114
Atomization free energy at 298.15 K (kcal/mol): -1700.9146002381