Molecule SMILES: OC1C2C3OC3C12O
Rotational constants A, B, C (GHz): 2.89373, 2.49981, 1.78499
Dipole moment mu (Debye): 1.8133
Isotropic polarizability alpha (Bohr^3): 55.96
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0457
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 750.0993
Zero-point vibrational energy (Hartree): 0.105762
Internal energy at 0 K (Hartree): -419.576029
Internal energy at 298.15 K (Hartree): -419.569334
Enthalpy at 298.15 K (Hartree): -419.56839
Free energy at 298.15 K (Hartree): -419.606403
Heat capacity at 298.15 K (cal/mol K): 26.712
Atomization energy at 0 K (kcal/mol): -1347.1325561461
Atomization energy at 298.15 K (kcal/mol): -1355.374259352
Atomization enthalpy at 298.15 K (kcal/mol): -1363.078814854
Atomization free energy at 298.15 K (kcal/mol): -1252.2946109401