Molecule SMILES: C1C2CC3CCC1C2O3
Rotational constants A, B, C (GHz): 2.29441, 2.23348, 1.75026
Dipole moment mu (Debye): 1.2496
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3099
Electronic spatial extent r2 (Bohr^2): 915.5489
Zero-point vibrational energy (Hartree): 0.187864
Internal energy at 0 K (Hartree): -387.107085
Internal energy at 298.15 K (Hartree): -387.10058
Enthalpy at 298.15 K (Hartree): -387.099635
Free energy at 298.15 K (Hartree): -387.137541
Heat capacity at 298.15 K (cal/mol K): 28.323
Atomization energy at 0 K (kcal/mol): -2048.850770486
Atomization energy at 298.15 K (kcal/mol): -2063.4334521371
Atomization enthalpy at 298.15 K (kcal/mol): -2075.287724656
Atomization free energy at 298.15 K (kcal/mol): -1905.3363246411