Molecule SMILES: O=C1C2CC3(CO3)C1O2
Rotational constants A, B, C (GHz): 3.13836, 1.52135, 1.34333
Dipole moment mu (Debye): 3.0423
Isotropic polarizability alpha (Bohr^3): 64.98
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 963.1951
Zero-point vibrational energy (Hartree): 0.112366
Internal energy at 0 K (Hartree): -457.718026
Internal energy at 298.15 K (Hartree): -457.711094
Enthalpy at 298.15 K (Hartree): -457.71015
Free energy at 298.15 K (Hartree): -457.749517
Heat capacity at 298.15 K (cal/mol K): 26.978
Atomization energy at 0 K (kcal/mol): -1532.3889006711
Atomization energy at 298.15 K (kcal/mol): -1541.371064497
Atomization enthalpy at 298.15 K (kcal/mol): -1549.667988495
Atomization free energy at 298.15 K (kcal/mol): -1429.1247646131