Molecule SMILES: OCC1OCOC1CO
Rotational constants A, B, C (GHz): 2.57453, 1.17937, 0.88046
Dipole moment mu (Debye): 1.4518
Isotropic polarizability alpha (Bohr^3): 67.23
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3358
Electronic spatial extent r2 (Bohr^2): 1306.2808
Zero-point vibrational energy (Hartree): 0.159381
Internal energy at 0 K (Hartree): -497.283069
Internal energy at 298.15 K (Hartree): -497.273904
Enthalpy at 298.15 K (Hartree): -497.272959
Free energy at 298.15 K (Hartree): -497.317627
Heat capacity at 298.15 K (cal/mol K): 33.149
Atomization energy at 0 K (kcal/mol): -1749.5973759671
Atomization energy at 298.15 K (kcal/mol): -1760.731895663
Atomization enthalpy at 298.15 K (kcal/mol): -1771.400176172
Atomization free energy at 298.15 K (kcal/mol): -1621.2598627961