Molecule SMILES: C1C2OC3COC2C1O3
Rotational constants A, B, C (GHz): 2.83708, 2.06018, 1.92661
Dipole moment mu (Debye): 0.8792
Isotropic polarizability alpha (Bohr^3): 66.0
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.323
Electronic spatial extent r2 (Bohr^2): 817.4892
Zero-point vibrational energy (Hartree): 0.13955
Internal energy at 0 K (Hartree): -458.94497
Internal energy at 298.15 K (Hartree): -458.938979
Enthalpy at 298.15 K (Hartree): -458.938035
Free energy at 298.15 K (Hartree): -458.97501
Heat capacity at 298.15 K (cal/mol K): 25.404
Atomization energy at 0 K (kcal/mol): -1674.4556832531
Atomization energy at 298.15 K (kcal/mol): -1685.805438536
Atomization enthalpy at 298.15 K (kcal/mol): -1695.288354544
Atomization free energy at 298.15 K (kcal/mol): -1556.9100698641