Molecule SMILES: O=C1OC2C3OC2C3O1
Rotational constants A, B, C (GHz): 4.7726, 1.47336, 1.28533
Dipole moment mu (Debye): 3.3477
Isotropic polarizability alpha (Bohr^3): 57.2
HOMO energy (Hartree): -0.2749
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2935
Electronic spatial extent r2 (Bohr^2): 908.294
Zero-point vibrational energy (Hartree): 0.090343
Internal energy at 0 K (Hartree): -493.667361
Internal energy at 298.15 K (Hartree): -493.661435
Enthalpy at 298.15 K (Hartree): -493.660491
Free energy at 298.15 K (Hartree): -493.697813
Heat capacity at 298.15 K (cal/mol K): 23.446
Atomization energy at 0 K (kcal/mol): -1364.2629243371
Atomization energy at 298.15 K (kcal/mol): -1372.09862922
Atomization enthalpy at 298.15 K (kcal/mol): -1379.209561208
Atomization free energy at 298.15 K (kcal/mol): -1273.4617445281