Molecule SMILES: O=CCC1=CC2CC1O2
Rotational constants A, B, C (GHz): 4.30816, 0.95867, 0.93259
Dipole moment mu (Debye): 1.1612
Isotropic polarizability alpha (Bohr^3): 74.22
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0332
HOMO-LUMO gap (Hartree): 0.2014
Electronic spatial extent r2 (Bohr^2): 1276.1775
Zero-point vibrational energy (Hartree): 0.135298
Internal energy at 0 K (Hartree): -421.78201
Internal energy at 298.15 K (Hartree): -421.774198
Enthalpy at 298.15 K (Hartree): -421.773253
Free energy at 298.15 K (Hartree): -421.815684
Heat capacity at 298.15 K (cal/mol K): 29.014
Atomization energy at 0 K (kcal/mol): -1708.8726693761
Atomization energy at 298.15 K (kcal/mol): -1719.0803582791
Atomization enthalpy at 298.15 K (kcal/mol): -1728.562646778
Atomization free energy at 298.15 K (kcal/mol): -1593.863447365