Molecule SMILES: OC1C2CC1C(O)CO2
Rotational constants A, B, C (GHz): 2.46891, 1.64643, 1.31387
Dipole moment mu (Debye): 2.4733
Isotropic polarizability alpha (Bohr^3): 70.33
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.3057
Electronic spatial extent r2 (Bohr^2): 1027.9362
Zero-point vibrational energy (Hartree): 0.160299
Internal energy at 0 K (Hartree): -460.133057
Internal energy at 298.15 K (Hartree): -460.125057
Enthalpy at 298.15 K (Hartree): -460.124113
Free energy at 298.15 K (Hartree): -460.165072
Heat capacity at 298.15 K (cal/mol K): 31.904
Atomization energy at 0 K (kcal/mol): -1792.1393486221
Atomization energy at 298.15 K (kcal/mol): -1804.0055438121
Atomization enthalpy at 298.15 K (kcal/mol): -1814.6744518301
Atomization free energy at 298.15 K (kcal/mol): -1662.4621037361