Molecule SMILES: C1OC2CC1COC2
Rotational constants A, B, C (GHz): 2.99331, 2.55126, 2.13589
Dipole moment mu (Debye): 2.1163
Isotropic polarizability alpha (Bohr^3): 66.18
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3186
Electronic spatial extent r2 (Bohr^2): 747.2584
Zero-point vibrational energy (Hartree): 0.1577
Internal energy at 0 K (Hartree): -384.947629
Internal energy at 298.15 K (Hartree): -384.941489
Enthalpy at 298.15 K (Hartree): -384.940545
Free energy at 298.15 K (Hartree): -384.977567
Heat capacity at 298.15 K (cal/mol K): 25.116
Atomization energy at 0 K (kcal/mol): -1716.3055134811
Atomization energy at 298.15 K (kcal/mol): -1728.450322667
Atomization enthalpy at 298.15 K (kcal/mol): -1738.526862189
Atomization free energy at 298.15 K (kcal/mol): -1594.7080744791