Molecule SMILES: CC1OC2CC1(O)CO2
Rotational constants A, B, C (GHz): 2.4474, 1.90007, 1.39599
Dipole moment mu (Debye): 2.3702
Isotropic polarizability alpha (Bohr^3): 69.61
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0563
HOMO-LUMO gap (Hartree): 0.3065
Electronic spatial extent r2 (Bohr^2): 979.2285
Zero-point vibrational energy (Hartree): 0.160104
Internal energy at 0 K (Hartree): -460.169942
Internal energy at 298.15 K (Hartree): -460.162093
Enthalpy at 298.15 K (Hartree): -460.161149
Free energy at 298.15 K (Hartree): -460.201745
Heat capacity at 298.15 K (cal/mol K): 31.497
Atomization energy at 0 K (kcal/mol): -1815.2850180871
Atomization energy at 298.15 K (kcal/mol): -1827.2459671361
Atomization enthalpy at 298.15 K (kcal/mol): -1837.914875154
Atomization free energy at 298.15 K (kcal/mol): -1685.474741293