Molecule SMILES: CC1=CC2(CO2)CC1=O
Rotational constants A, B, C (GHz): 3.28255, 1.24327, 0.971
Dipole moment mu (Debye): 2.6354
Isotropic polarizability alpha (Bohr^3): 77.99
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0518
HOMO-LUMO gap (Hartree): 0.1924
Electronic spatial extent r2 (Bohr^2): 1204.8446
Zero-point vibrational energy (Hartree): 0.134766
Internal energy at 0 K (Hartree): -421.850522
Internal energy at 298.15 K (Hartree): -421.842166
Enthalpy at 298.15 K (Hartree): -421.841222
Free energy at 298.15 K (Hartree): -421.883859
Heat capacity at 298.15 K (cal/mol K): 30.995
Atomization energy at 0 K (kcal/mol): -1751.8645659841
Atomization energy at 298.15 K (kcal/mol): -1761.7308899911
Atomization enthalpy at 298.15 K (kcal/mol): -1771.2138059991
Atomization free energy at 298.15 K (kcal/mol): -1636.64387344