Molecule SMILES: C1OCC23COCC12O3
Rotational constants A, B, C (GHz): 3.42008, 1.64031, 1.37373
Dipole moment mu (Debye): 1.9074
Isotropic polarizability alpha (Bohr^3): 66.73
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.3272
Electronic spatial extent r2 (Bohr^2): 946.2149
Zero-point vibrational energy (Hartree): 0.137703
Internal energy at 0 K (Hartree): -458.937126
Internal energy at 298.15 K (Hartree): -458.93021
Enthalpy at 298.15 K (Hartree): -458.929265
Free energy at 298.15 K (Hartree): -458.968273
Heat capacity at 298.15 K (cal/mol K): 27.199
Atomization energy at 0 K (kcal/mol): -1669.5335026571
Atomization energy at 298.15 K (kcal/mol): -1680.3028121151
Atomization enthalpy at 298.15 K (kcal/mol): -1689.785100614
Atomization free energy at 298.15 K (kcal/mol): -1552.682541731