Molecule SMILES: C1OC2C3CC(O3)C12
Rotational constants A, B, C (GHz): 4.39767, 2.24836, 2.08578
Dipole moment mu (Debye): 2.7874
Isotropic polarizability alpha (Bohr^3): 62.69
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3199
Electronic spatial extent r2 (Bohr^2): 707.9629
Zero-point vibrational energy (Hartree): 0.133328
Internal energy at 0 K (Hartree): -383.68949
Internal energy at 298.15 K (Hartree): -383.683971
Enthalpy at 298.15 K (Hartree): -383.683027
Free energy at 298.15 K (Hartree): -383.718858
Heat capacity at 298.15 K (cal/mol K): 22.924
Atomization energy at 0 K (kcal/mol): -1554.663587644
Atomization energy at 298.15 K (kcal/mol): -1565.420974431
Atomization enthalpy at 298.15 K (kcal/mol): -1574.311521943
Atomization free energy at 298.15 K (kcal/mol): -1446.079430284