Molecule SMILES: C1C2C1C13COC1C2O3
Rotational constants A, B, C (GHz): 3.603, 1.72865, 1.61805
Dipole moment mu (Debye): 2.6577
Isotropic polarizability alpha (Bohr^3): 70.25
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0611
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 877.7742
Zero-point vibrational energy (Hartree): 0.137795
Internal energy at 0 K (Hartree): -421.70979
Internal energy at 298.15 K (Hartree): -421.703735
Enthalpy at 298.15 K (Hartree): -421.702791
Free energy at 298.15 K (Hartree): -421.739782
Heat capacity at 298.15 K (cal/mol K): 26.302
Atomization energy at 0 K (kcal/mol): -1663.5539693961
Atomization energy at 298.15 K (kcal/mol): -1674.8641916121
Atomization enthalpy at 298.15 K (kcal/mol): -1684.34710762
Atomization free energy at 298.15 K (kcal/mol): -1546.234259247