Molecule SMILES: O=C1C2CC3CC1C2O3
Rotational constants A, B, C (GHz): 3.25651, 1.70679, 1.59631
Dipole moment mu (Debye): 1.9939
Isotropic polarizability alpha (Bohr^3): 70.11
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 887.1251
Zero-point vibrational energy (Hartree): 0.139491
Internal energy at 0 K (Hartree): -421.849365
Internal energy at 298.15 K (Hartree): -421.84321
Enthalpy at 298.15 K (Hartree): -421.842266
Free energy at 298.15 K (Hartree): -421.879762
Heat capacity at 298.15 K (cal/mol K): 25.807
Atomization energy at 0 K (kcal/mol): -1751.138538071
Atomization energy at 298.15 K (kcal/mol): -1762.386009387
Atomization enthalpy at 298.15 K (kcal/mol): -1771.868925395
Atomization free energy at 298.15 K (kcal/mol): -1634.0729690671