Molecule SMILES: OC1C2CC3OC1C23
Rotational constants A, B, C (GHz): 3.43129, 2.46637, 2.19753
Dipole moment mu (Debye): 2.2292
Isotropic polarizability alpha (Bohr^3): 62.51
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0639
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 703.5091
Zero-point vibrational energy (Hartree): 0.132552
Internal energy at 0 K (Hartree): -383.686797
Internal energy at 298.15 K (Hartree): -383.680907
Enthalpy at 298.15 K (Hartree): -383.679963
Free energy at 298.15 K (Hartree): -383.716507
Heat capacity at 298.15 K (cal/mol K): 24.359
Atomization energy at 0 K (kcal/mol): -1552.9737059071
Atomization energy at 298.15 K (kcal/mol): -1563.4982868551
Atomization enthalpy at 298.15 K (kcal/mol): -1572.388834367
Atomization free energy at 298.15 K (kcal/mol): -1444.6041566251