Molecule SMILES: CC1CC(=O)C(=O)O1
Rotational constants A, B, C (GHz): 3.55487, 1.8266, 1.26688
Dipole moment mu (Debye): 5.3498
Isotropic polarizability alpha (Bohr^3): 58.7
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): -0.082
HOMO-LUMO gap (Hartree): 0.1726
Electronic spatial extent r2 (Bohr^2): 916.1061
Zero-point vibrational energy (Hartree): 0.106515
Internal energy at 0 K (Hartree): -419.734453
Internal energy at 298.15 K (Hartree): -419.727169
Enthalpy at 298.15 K (Hartree): -419.726225
Free energy at 298.15 K (Hartree): -419.766461
Heat capacity at 298.15 K (cal/mol K): 26.325
Atomization energy at 0 K (kcal/mol): -1446.5450419621
Atomization energy at 298.15 K (kcal/mol): -1454.417142367
Atomization enthalpy at 298.15 K (kcal/mol): -1462.1216978691
Atomization free energy at 298.15 K (kcal/mol): -1352.732446462