Molecule SMILES: OCC1OCC2CC12
Rotational constants A, B, C (GHz): 4.24874, 1.58236, 1.3188
Dipole moment mu (Debye): 2.6911
Isotropic polarizability alpha (Bohr^3): 67.04
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3291
Electronic spatial extent r2 (Bohr^2): 953.9953
Zero-point vibrational energy (Hartree): 0.155508
Internal energy at 0 K (Hartree): -384.928106
Internal energy at 298.15 K (Hartree): -384.920839
Enthalpy at 298.15 K (Hartree): -384.919895
Free energy at 298.15 K (Hartree): -384.959604
Heat capacity at 298.15 K (cal/mol K): 28.125
Atomization energy at 0 K (kcal/mol): -1704.0546552741
Atomization energy at 298.15 K (kcal/mol): -1715.492261817
Atomization enthalpy at 298.15 K (kcal/mol): -1725.568801339
Atomization free energy at 298.15 K (kcal/mol): -1583.4361303121