Molecule SMILES: OC12CC3CC1CC2O3
Rotational constants A, B, C (GHz): 2.53409, 1.98645, 1.77606
Dipole moment mu (Debye): 1.0108
Isotropic polarizability alpha (Bohr^3): 73.06
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.3041
Electronic spatial extent r2 (Bohr^2): 887.5739
Zero-point vibrational energy (Hartree): 0.162191
Internal energy at 0 K (Hartree): -423.025496
Internal energy at 298.15 K (Hartree): -423.018819
Enthalpy at 298.15 K (Hartree): -423.017875
Free energy at 298.15 K (Hartree): -423.055935
Heat capacity at 298.15 K (cal/mol K): 28.893
Atomization energy at 0 K (kcal/mol): -1861.319705836
Atomization energy at 298.15 K (kcal/mol): -1874.016722942
Atomization enthalpy at 298.15 K (kcal/mol): -1884.68563096
Atomization free energy at 298.15 K (kcal/mol): -1730.9095304381