Molecule SMILES: C1C2OC1C1OCOC21
Rotational constants A, B, C (GHz): 3.59001, 1.68655, 1.49162
Dipole moment mu (Debye): 0.5993
Isotropic polarizability alpha (Bohr^3): 65.76
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3224
Electronic spatial extent r2 (Bohr^2): 900.0906
Zero-point vibrational energy (Hartree): 0.139118
Internal energy at 0 K (Hartree): -458.932947
Internal energy at 298.15 K (Hartree): -458.926678
Enthalpy at 298.15 K (Hartree): -458.925734
Free energy at 298.15 K (Hartree): -458.963561
Heat capacity at 298.15 K (cal/mol K): 25.528
Atomization energy at 0 K (kcal/mol): -1666.9111425461
Atomization energy at 298.15 K (kcal/mol): -1678.0864503271
Atomization enthalpy at 298.15 K (kcal/mol): -1687.569366335
Atomization free energy at 298.15 K (kcal/mol): -1549.7257193231