Molecule SMILES: C1C2C3OC3C3(CO3)C12
Rotational constants A, B, C (GHz): 2.93891, 1.76982, 1.39889
Dipole moment mu (Debye): 3.2445
Isotropic polarizability alpha (Bohr^3): 70.82
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0543
HOMO-LUMO gap (Hartree): 0.308
Electronic spatial extent r2 (Bohr^2): 946.3304
Zero-point vibrational energy (Hartree): 0.136932
Internal energy at 0 K (Hartree): -421.771
Internal energy at 298.15 K (Hartree): -421.764228
Enthalpy at 298.15 K (Hartree): -421.763284
Free energy at 298.15 K (Hartree): -421.802011
Heat capacity at 298.15 K (cal/mol K): 27.71
Atomization energy at 0 K (kcal/mol): -1701.9637952861
Atomization energy at 298.15 K (kcal/mol): -1712.824093549
Atomization enthalpy at 298.15 K (kcal/mol): -1722.307009557
Atomization free energy at 298.15 K (kcal/mol): -1585.283516808