Molecule SMILES: O=C1CC23CC(O2)C3O1
Rotational constants A, B, C (GHz): 4.25058, 1.47945, 1.3493
Dipole moment mu (Debye): 4.8276
Isotropic polarizability alpha (Bohr^3): 65.57
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 933.9251
Zero-point vibrational energy (Hartree): 0.113251
Internal energy at 0 K (Hartree): -457.714647
Internal energy at 298.15 K (Hartree): -457.708302
Enthalpy at 298.15 K (Hartree): -457.707357
Free energy at 298.15 K (Hartree): -457.745313
Heat capacity at 298.15 K (cal/mol K): 25.829
Atomization energy at 0 K (kcal/mol): -1530.2685477601
Atomization energy at 298.15 K (kcal/mol): -1539.619059369
Atomization enthalpy at 298.15 K (kcal/mol): -1547.915355858
Atomization free energy at 298.15 K (kcal/mol): -1426.4867167771