Molecule SMILES: C1C2CC1OCOC2
Rotational constants A, B, C (GHz): 2.96432, 2.62478, 1.87413
Dipole moment mu (Debye): 1.9741
Isotropic polarizability alpha (Bohr^3): 66.6
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3285
Electronic spatial extent r2 (Bohr^2): 774.8023
Zero-point vibrational energy (Hartree): 0.157073
Internal energy at 0 K (Hartree): -384.923139
Internal energy at 298.15 K (Hartree): -384.916898
Enthalpy at 298.15 K (Hartree): -384.915954
Free energy at 298.15 K (Hartree): -384.953095
Heat capacity at 298.15 K (cal/mol K): 25.814
Atomization energy at 0 K (kcal/mol): -1700.9378180711
Atomization energy at 298.15 K (kcal/mol): -1713.0192488481
Atomization enthalpy at 298.15 K (kcal/mol): -1723.09578837
Atomization free energy at 298.15 K (kcal/mol): -1579.3516742311