Molecule SMILES: O=CC1=CCC2CC1O2
Rotational constants A, B, C (GHz): 3.3852, 1.36764, 1.1418
Dipole moment mu (Debye): 3.9605
Isotropic polarizability alpha (Bohr^3): 75.77
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.062
HOMO-LUMO gap (Hartree): 0.1821
Electronic spatial extent r2 (Bohr^2): 1077.1662
Zero-point vibrational energy (Hartree): 0.137295
Internal energy at 0 K (Hartree): -421.827417
Internal energy at 298.15 K (Hartree): -421.820267
Enthalpy at 298.15 K (Hartree): -421.819323
Free energy at 298.15 K (Hartree): -421.859098
Heat capacity at 298.15 K (cal/mol K): 27.996
Atomization energy at 0 K (kcal/mol): -1737.3659705391
Atomization energy at 298.15 K (kcal/mol): -1747.9890704001
Atomization enthalpy at 298.15 K (kcal/mol): -1757.471986408
Atomization free energy at 298.15 K (kcal/mol): -1621.1061230911