Molecule SMILES: OCC1C2OC1C1OC21
Rotational constants A, B, C (GHz): 3.5605, 1.28837, 1.19056
Dipole moment mu (Debye): 1.4536
Isotropic polarizability alpha (Bohr^3): 66.3
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.3067
Electronic spatial extent r2 (Bohr^2): 1066.7936
Zero-point vibrational energy (Hartree): 0.136268
Internal energy at 0 K (Hartree): -458.881754
Internal energy at 298.15 K (Hartree): -458.874414
Enthalpy at 298.15 K (Hartree): -458.87347
Free energy at 298.15 K (Hartree): -458.913734
Heat capacity at 298.15 K (cal/mol K): 28.763
Atomization energy at 0 K (kcal/mol): -1634.7870743091
Atomization energy at 298.15 K (kcal/mol): -1645.290319951
Atomization enthalpy at 298.15 K (kcal/mol): -1654.773235959
Atomization free energy at 298.15 K (kcal/mol): -1518.45882838