Molecule SMILES: C1C2OC3COC1OC23
Rotational constants A, B, C (GHz): 2.49368, 2.34045, 1.88341
Dipole moment mu (Debye): 1.2746
Isotropic polarizability alpha (Bohr^3): 65.47
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3329
Electronic spatial extent r2 (Bohr^2): 815.7411
Zero-point vibrational energy (Hartree): 0.139562
Internal energy at 0 K (Hartree): -458.958451
Internal energy at 298.15 K (Hartree): -458.952434
Enthalpy at 298.15 K (Hartree): -458.95149
Free energy at 298.15 K (Hartree): -458.988612
Heat capacity at 298.15 K (cal/mol K): 25.256
Atomization energy at 0 K (kcal/mol): -1682.9151320821
Atomization energy at 298.15 K (kcal/mol): -1694.2485721311
Atomization enthalpy at 298.15 K (kcal/mol): -1703.731488139
Atomization free energy at 298.15 K (kcal/mol): -1565.4454472821