Molecule SMILES: CC(=O)C(=O)C(C)(C)O
Rotational constants A, B, C (GHz): 2.52203, 1.29334, 1.05427
Dipole moment mu (Debye): 1.3298
Isotropic polarizability alpha (Bohr^3): 72.28
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0916
HOMO-LUMO gap (Hartree): 0.1455
Electronic spatial extent r2 (Bohr^2): 1226.8819
Zero-point vibrational energy (Hartree): 0.154133
Internal energy at 0 K (Hartree): -460.201625
Internal energy at 298.15 K (Hartree): -460.190923
Enthalpy at 298.15 K (Hartree): -460.189979
Free energy at 298.15 K (Hartree): -460.237857
Heat capacity at 298.15 K (cal/mol K): 38.154
Atomization energy at 0 K (kcal/mol): -1835.1663857341
Atomization energy at 298.15 K (kcal/mol): -1845.337051606
Atomization enthalpy at 298.15 K (kcal/mol): -1856.005959624
Atomization free energy at 298.15 K (kcal/mol): -1708.135346301