Molecule SMILES: OC1C2CC1(O)CO2
Rotational constants A, B, C (GHz): 2.95756, 2.41814, 1.76597
Dipole moment mu (Debye): 2.2274
Isotropic polarizability alpha (Bohr^3): 59.55
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0531
HOMO-LUMO gap (Hartree): 0.2878
Electronic spatial extent r2 (Bohr^2): 774.978
Zero-point vibrational energy (Hartree): 0.130962
Internal energy at 0 K (Hartree): -420.841165
Internal energy at 298.15 K (Hartree): -420.834225
Enthalpy at 298.15 K (Hartree): -420.833281
Free energy at 298.15 K (Hartree): -420.87174
Heat capacity at 298.15 K (cal/mol K): 27.744
Atomization energy at 0 K (kcal/mol): -1513.1651624561
Atomization energy at 298.15 K (kcal/mol): -1523.0302314451
Atomization enthalpy at 298.15 K (kcal/mol): -1531.920778957
Atomization free energy at 298.15 K (kcal/mol): -1405.082384787