Molecule SMILES: OC1C2COC1OC2
Rotational constants A, B, C (GHz): 3.30319, 2.24516, 2.15483
Dipole moment mu (Debye): 1.6715
Isotropic polarizability alpha (Bohr^3): 58.32
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3288
Electronic spatial extent r2 (Bohr^2): 727.3522
Zero-point vibrational energy (Hartree): 0.133328
Internal energy at 0 K (Hartree): -420.874571
Internal energy at 298.15 K (Hartree): -420.868419
Enthalpy at 298.15 K (Hartree): -420.867475
Free energy at 298.15 K (Hartree): -420.904546
Heat capacity at 298.15 K (cal/mol K): 24.859
Atomization energy at 0 K (kcal/mol): -1534.1277281101
Atomization energy at 298.15 K (kcal/mol): -1544.487274191
Atomization enthalpy at 298.15 K (kcal/mol): -1553.377821703
Atomization free energy at 298.15 K (kcal/mol): -1425.668445041