Molecule SMILES: CC1=CC2(CO2)CC1O
Rotational constants A, B, C (GHz): 2.97603, 1.23634, 0.9928
Dipole moment mu (Debye): 1.7465
Isotropic polarizability alpha (Bohr^3): 79.46
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 1234.177
Zero-point vibrational energy (Hartree): 0.158251
Internal energy at 0 K (Hartree): -423.022529
Internal energy at 298.15 K (Hartree): -423.013679
Enthalpy at 298.15 K (Hartree): -423.012735
Free energy at 298.15 K (Hartree): -423.056689
Heat capacity at 298.15 K (cal/mol K): 33.434
Atomization energy at 0 K (kcal/mol): -1859.4578866331
Atomization energy at 298.15 K (kcal/mol): -1870.7913266821
Atomization enthalpy at 298.15 K (kcal/mol): -1881.4602347001
Atomization free energy at 298.15 K (kcal/mol): -1731.3826722241