Molecule SMILES: C1C2OC22CC1OCC2
Rotational constants A, B, C (GHz): 2.5631, 2.05084, 1.59188
Dipole moment mu (Debye): 0.9378
Isotropic polarizability alpha (Bohr^3): 73.48
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.3258
Electronic spatial extent r2 (Bohr^2): 906.6116
Zero-point vibrational energy (Hartree): 0.162065
Internal energy at 0 K (Hartree): -422.988487
Internal energy at 298.15 K (Hartree): -422.981825
Enthalpy at 298.15 K (Hartree): -422.98088
Free energy at 298.15 K (Hartree): -423.019037
Heat capacity at 298.15 K (cal/mol K): 28.435
Atomization energy at 0 K (kcal/mol): -1838.0962252551
Atomization energy at 298.15 K (kcal/mol): -1850.8026549961
Atomization enthalpy at 298.15 K (kcal/mol): -1861.470935505
Atomization free energy at 298.15 K (kcal/mol): -1707.7557033561