Molecule SMILES: O=C1OC2CC3(CO3)C12
Rotational constants A, B, C (GHz): 3.07961, 1.55714, 1.20995
Dipole moment mu (Debye): 5.2671
Isotropic polarizability alpha (Bohr^3): 65.16
HOMO energy (Hartree): -0.2741
LUMO energy (Hartree): 0.0005
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 999.7084
Zero-point vibrational energy (Hartree): 0.112446
Internal energy at 0 K (Hartree): -457.743906
Internal energy at 298.15 K (Hartree): -457.736869
Enthalpy at 298.15 K (Hartree): -457.735925
Free energy at 298.15 K (Hartree): -457.775727
Heat capacity at 298.15 K (cal/mol K): 26.919
Atomization energy at 0 K (kcal/mol): -1548.6288335911
Atomization energy at 298.15 K (kcal/mol): -1557.5451089721
Atomization enthalpy at 298.15 K (kcal/mol): -1565.84203297
Atomization free energy at 298.15 K (kcal/mol): -1445.5717755031