Molecule SMILES: CC12C(O)CC1OC2=O
Rotational constants A, B, C (GHz): 2.05046, 1.66316, 1.59304
Dipole moment mu (Debye): 3.5607
Isotropic polarizability alpha (Bohr^3): 67.46
HOMO energy (Hartree): -0.2697
LUMO energy (Hartree): -0.0018
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 988.8355
Zero-point vibrational energy (Hartree): 0.134957
Internal energy at 0 K (Hartree): -458.975556
Internal energy at 298.15 K (Hartree): -458.967109
Enthalpy at 298.15 K (Hartree): -458.966164
Free energy at 298.15 K (Hartree): -459.008607
Heat capacity at 298.15 K (cal/mol K): 31.39
Atomization energy at 0 K (kcal/mol): -1693.6486735271
Atomization energy at 298.15 K (kcal/mol): -1703.457266706
Atomization enthalpy at 298.15 K (kcal/mol): -1712.939555205
Atomization free energy at 298.15 K (kcal/mol): -1577.9924897371