Molecule SMILES: CC1OC2C(C3CO3)C12
Rotational constants A, B, C (GHz): 2.7646, 1.47453, 1.24186
Dipole moment mu (Debye): 2.724
Isotropic polarizability alpha (Bohr^3): 75.38
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0835
HOMO-LUMO gap (Hartree): 0.3109
Electronic spatial extent r2 (Bohr^2): 1084.551
Zero-point vibrational energy (Hartree): 0.158309
Internal energy at 0 K (Hartree): -422.949792
Internal energy at 298.15 K (Hartree): -422.941467
Enthalpy at 298.15 K (Hartree): -422.940523
Free energy at 298.15 K (Hartree): -422.983199
Heat capacity at 298.15 K (cal/mol K): 31.407
Atomization energy at 0 K (kcal/mol): -1813.8147645001
Atomization energy at 298.15 K (kcal/mol): -1825.477646774
Atomization enthalpy at 298.15 K (kcal/mol): -1836.146554792
Atomization free energy at 298.15 K (kcal/mol): -1685.2670358141