Molecule SMILES: CC1CC2OC3C(O2)C13
Rotational constants A, B, C (GHz): 2.90977, 1.74206, 1.55227
Dipole moment mu (Debye): 1.5093
Isotropic polarizability alpha (Bohr^3): 72.52
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 947.5086
Zero-point vibrational energy (Hartree): 0.161978
Internal energy at 0 K (Hartree): -423.023244
Internal energy at 298.15 K (Hartree): -423.016261
Enthalpy at 298.15 K (Hartree): -423.015317
Free energy at 298.15 K (Hartree): -423.054701
Heat capacity at 298.15 K (cal/mol K): 28.582
Atomization energy at 0 K (kcal/mol): -1859.906555568
Atomization energy at 298.15 K (kcal/mol): -1872.41155492
Atomization enthalpy at 298.15 K (kcal/mol): -1883.080462938
Atomization free energy at 298.15 K (kcal/mol): -1730.1351843321