Molecule SMILES: C1CC(C1=O)(C=O)C=O
Rotational constants A, B, C (GHz): 1.90476, 1.70213, 1.28885
Dipole moment mu (Debye): 3.5235
Isotropic polarizability alpha (Bohr^3): 69.63
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): -0.0622
HOMO-LUMO gap (Hartree): 0.2012
Electronic spatial extent r2 (Bohr^2): 1039.8193
Zero-point vibrational energy (Hartree): 0.109126
Internal energy at 0 K (Hartree): -457.784697
Internal energy at 298.15 K (Hartree): -457.775947
Enthalpy at 298.15 K (Hartree): -457.775003
Free energy at 298.15 K (Hartree): -457.818908
Heat capacity at 298.15 K (cal/mol K): 30.489
Atomization energy at 0 K (kcal/mol): -1574.2255532101
Atomization energy at 298.15 K (kcal/mol): -1582.066905674
Atomization enthalpy at 298.15 K (kcal/mol): -1590.3638296721
Atomization free energy at 298.15 K (kcal/mol): -1472.668241632