Molecule SMILES: OCC1COC(CO)O1
Rotational constants A, B, C (GHz): 2.22837, 1.46162, 1.11513
Dipole moment mu (Debye): 2.8963
Isotropic polarizability alpha (Bohr^3): 67.37
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.3226
Electronic spatial extent r2 (Bohr^2): 1152.022
Zero-point vibrational energy (Hartree): 0.159288
Internal energy at 0 K (Hartree): -497.290296
Internal energy at 298.15 K (Hartree): -497.281264
Enthalpy at 298.15 K (Hartree): -497.28032
Free energy at 298.15 K (Hartree): -497.324762
Heat capacity at 298.15 K (cal/mol K): 32.994
Atomization energy at 0 K (kcal/mol): -1754.1323835101
Atomization energy at 298.15 K (kcal/mol): -1765.3503619031
Atomization enthalpy at 298.15 K (kcal/mol): -1776.0192699211
Atomization free energy at 298.15 K (kcal/mol): -1625.737139511