Molecule SMILES: C1OC2C3CCC1C2O3
Rotational constants A, B, C (GHz): 2.58717, 2.06257, 1.82027
Dipole moment mu (Debye): 1.1052
Isotropic polarizability alpha (Bohr^3): 72.1
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3168
Electronic spatial extent r2 (Bohr^2): 869.424
Zero-point vibrational energy (Hartree): 0.163643
Internal energy at 0 K (Hartree): -423.022246
Internal energy at 298.15 K (Hartree): -423.015946
Enthalpy at 298.15 K (Hartree): -423.015001
Free energy at 298.15 K (Hartree): -423.052608
Heat capacity at 298.15 K (cal/mol K): 26.829
Atomization energy at 0 K (kcal/mol): -1859.2803015861
Atomization energy at 298.15 K (kcal/mol): -1872.2138895851
Atomization enthalpy at 298.15 K (kcal/mol): -1882.882170094
Atomization free energy at 298.15 K (kcal/mol): -1728.8218079951