Molecule SMILES: OC1C2OC3CC2C1O3
Rotational constants A, B, C (GHz): 3.16818, 1.7995, 1.79533
Dipole moment mu (Debye): 2.7697
Isotropic polarizability alpha (Bohr^3): 65.37
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3172
Electronic spatial extent r2 (Bohr^2): 846.7279
Zero-point vibrational energy (Hartree): 0.139092
Internal energy at 0 K (Hartree): -458.958343
Internal energy at 298.15 K (Hartree): -458.95204
Enthalpy at 298.15 K (Hartree): -458.951096
Free energy at 298.15 K (Hartree): -458.98876
Heat capacity at 298.15 K (cal/mol K): 26.477
Atomization energy at 0 K (kcal/mol): -1682.8473611101
Atomization energy at 298.15 K (kcal/mol): -1694.001333585
Atomization enthalpy at 298.15 K (kcal/mol): -1703.484249593
Atomization free energy at 298.15 K (kcal/mol): -1565.538318614