Molecule SMILES: O=C1CC=CC2CC1O2
Rotational constants A, B, C (GHz): 2.5548, 1.90103, 1.36349
Dipole moment mu (Debye): 2.4034
Isotropic polarizability alpha (Bohr^3): 72.57
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 957.8975
Zero-point vibrational energy (Hartree): 0.137614
Internal energy at 0 K (Hartree): -421.829864
Internal energy at 298.15 K (Hartree): -421.822772
Enthalpy at 298.15 K (Hartree): -421.821828
Free energy at 298.15 K (Hartree): -421.861382
Heat capacity at 298.15 K (cal/mol K): 28.126
Atomization energy at 0 K (kcal/mol): -1738.9014850621
Atomization energy at 298.15 K (kcal/mol): -1749.560980445
Atomization enthalpy at 298.15 K (kcal/mol): -1759.043896453
Atomization free energy at 298.15 K (kcal/mol): -1622.539353647