Molecule SMILES: CC(C=O)C1CC(=O)O1
Rotational constants A, B, C (GHz): 2.58749, 1.26747, 1.03911
Dipole moment mu (Debye): 4.5567
Isotropic polarizability alpha (Bohr^3): 68.42
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): -0.0435
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1186.1385
Zero-point vibrational energy (Hartree): 0.133672
Internal energy at 0 K (Hartree): -459.001263
Internal energy at 298.15 K (Hartree): -458.992278
Enthalpy at 298.15 K (Hartree): -458.991334
Free energy at 298.15 K (Hartree): -459.035844
Heat capacity at 298.15 K (cal/mol K): 31.773
Atomization energy at 0 K (kcal/mol): -1709.7800473901
Atomization energy at 298.15 K (kcal/mol): -1719.251040727
Atomization enthalpy at 298.15 K (kcal/mol): -1728.733956735
Atomization free energy at 298.15 K (kcal/mol): -1595.0839523701