Molecule SMILES: OC1C2CC3(CO3)CC12
Rotational constants A, B, C (GHz): 2.86276, 1.54643, 1.38832
Dipole moment mu (Debye): 3.3201
Isotropic polarizability alpha (Bohr^3): 74.07
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.2963
Electronic spatial extent r2 (Bohr^2): 1010.4047
Zero-point vibrational energy (Hartree): 0.160156
Internal energy at 0 K (Hartree): -422.999339
Internal energy at 298.15 K (Hartree): -422.991583
Enthalpy at 298.15 K (Hartree): -422.990639
Free energy at 298.15 K (Hartree): -423.031205
Heat capacity at 298.15 K (cal/mol K): 31.165
Atomization energy at 0 K (kcal/mol): -1844.9059529231
Atomization energy at 298.15 K (kcal/mol): -1856.925887818
Atomization enthalpy at 298.15 K (kcal/mol): -1867.594795836
Atomization free energy at 298.15 K (kcal/mol): -1715.3912328681