Molecule SMILES: C1C2OC22CC1COC2
Rotational constants A, B, C (GHz): 2.5532, 2.04904, 1.59136
Dipole moment mu (Debye): 1.7828
Isotropic polarizability alpha (Bohr^3): 73.4
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 908.0809
Zero-point vibrational energy (Hartree): 0.162048
Internal energy at 0 K (Hartree): -422.984947
Internal energy at 298.15 K (Hartree): -422.978251
Enthalpy at 298.15 K (Hartree): -422.977307
Free energy at 298.15 K (Hartree): -423.015564
Heat capacity at 298.15 K (cal/mol K): 28.33
Atomization energy at 0 K (kcal/mol): -1835.874843395
Atomization energy at 298.15 K (kcal/mol): -1848.55993783
Atomization enthalpy at 298.15 K (kcal/mol): -1859.228845848
Atomization free energy at 298.15 K (kcal/mol): -1705.576364599