Molecule SMILES: CC(O)C1=CCC(O)C1
Rotational constants A, B, C (GHz): 3.07446, 1.01656, 0.90657
Dipole moment mu (Debye): 2.0509
Isotropic polarizability alpha (Bohr^3): 81.42
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1384.4362
Zero-point vibrational energy (Hartree): 0.18135
Internal energy at 0 K (Hartree): -424.236227
Internal energy at 298.15 K (Hartree): -424.226485
Enthalpy at 298.15 K (Hartree): -424.22554
Free energy at 298.15 K (Hartree): -424.271144
Heat capacity at 298.15 K (cal/mol K): 36.431
Atomization energy at 0 K (kcal/mol): -1993.2126850011
Atomization energy at 298.15 K (kcal/mol): -2005.7634925101
Atomization enthalpy at 298.15 K (kcal/mol): -2017.617765029
Atomization free energy at 298.15 K (kcal/mol): -1852.241533133