Molecule SMILES: C1C2OCOC1C1OC21
Rotational constants A, B, C (GHz): 2.96264, 1.90504, 1.66854
Dipole moment mu (Debye): 0.5861
Isotropic polarizability alpha (Bohr^3): 64.95
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.3174
Electronic spatial extent r2 (Bohr^2): 856.1768
Zero-point vibrational energy (Hartree): 0.13944
Internal energy at 0 K (Hartree): -458.938533
Internal energy at 298.15 K (Hartree): -458.932371
Enthalpy at 298.15 K (Hartree): -458.931427
Free energy at 298.15 K (Hartree): -458.968733
Heat capacity at 298.15 K (cal/mol K): 25.979
Atomization energy at 0 K (kcal/mol): -1670.4164078201
Atomization energy at 298.15 K (kcal/mol): -1681.658859064
Atomization enthalpy at 298.15 K (kcal/mol): -1691.141775072
Atomization free energy at 298.15 K (kcal/mol): -1552.971195871