Molecule SMILES: O=CC1C2CC1O2
Rotational constants A, B, C (GHz): 6.57234, 2.17258, 2.01119
Dipole moment mu (Debye): 1.223
Isotropic polarizability alpha (Bohr^3): 54.31
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0399
HOMO-LUMO gap (Hartree): 0.2035
Electronic spatial extent r2 (Bohr^2): 645.9239
Zero-point vibrational energy (Hartree): 0.101115
Internal energy at 0 K (Hartree): -344.380267
Internal energy at 298.15 K (Hartree): -344.374399
Enthalpy at 298.15 K (Hartree): -344.373455
Free energy at 298.15 K (Hartree): -344.410195
Heat capacity at 298.15 K (cal/mol K): 21.531
Atomization energy at 0 K (kcal/mol): -1264.814042999
Atomization energy at 298.15 K (kcal/mol): -1272.686143404
Atomization enthalpy at 298.15 K (kcal/mol): -1279.79833041
Atomization free energy at 298.15 K (kcal/mol): -1179.079370856