Molecule SMILES: C1OC2C3OCC12CO3
Rotational constants A, B, C (GHz): 2.91403, 1.90197, 1.7165
Dipole moment mu (Debye): 2.6377
Isotropic polarizability alpha (Bohr^3): 66.21
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.052
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 856.8353
Zero-point vibrational energy (Hartree): 0.138947
Internal energy at 0 K (Hartree): -458.895329
Internal energy at 298.15 K (Hartree): -458.88911
Enthalpy at 298.15 K (Hartree): -458.888166
Free energy at 298.15 K (Hartree): -458.925652
Heat capacity at 298.15 K (cal/mol K): 25.918
Atomization energy at 0 K (kcal/mol): -1643.3055089841
Atomization energy at 298.15 K (kcal/mol): -1654.512192215
Atomization enthalpy at 298.15 K (kcal/mol): -1663.995108223
Atomization free energy at 298.15 K (kcal/mol): -1525.9374806421