Molecule SMILES: OC1CC2CC3C(O2)C13
Rotational constants A, B, C (GHz): 2.83076, 1.75289, 1.55533
Dipole moment mu (Debye): 1.7664
Isotropic polarizability alpha (Bohr^3): 72.45
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3076
Electronic spatial extent r2 (Bohr^2): 936.4736
Zero-point vibrational energy (Hartree): 0.162826
Internal energy at 0 K (Hartree): -423.028064
Internal energy at 298.15 K (Hartree): -423.021141
Enthalpy at 298.15 K (Hartree): -423.020197
Free energy at 298.15 K (Hartree): -423.059619
Heat capacity at 298.15 K (cal/mol K): 28.725
Atomization energy at 0 K (kcal/mol): -1862.931148948
Atomization energy at 298.15 K (kcal/mol): -1875.4737988401
Atomization enthalpy at 298.15 K (kcal/mol): -1886.142706858
Atomization free energy at 298.15 K (kcal/mol): -1733.2212735941