Molecule SMILES: CC1C23COC12COC3
Rotational constants A, B, C (GHz): 2.73013, 1.61435, 1.47358
Dipole moment mu (Debye): 1.2286
Isotropic polarizability alpha (Bohr^3): 74.18
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0508
HOMO-LUMO gap (Hartree): 0.285
Electronic spatial extent r2 (Bohr^2): 997.9466
Zero-point vibrational energy (Hartree): 0.160507
Internal energy at 0 K (Hartree): -422.96966
Internal energy at 298.15 K (Hartree): -422.962035
Enthalpy at 298.15 K (Hartree): -422.96109
Free energy at 298.15 K (Hartree): -423.00134
Heat capacity at 298.15 K (cal/mol K): 30.177
Atomization energy at 0 K (kcal/mol): -1826.282113312
Atomization energy at 298.15 K (kcal/mol): -1838.384251886
Atomization enthalpy at 298.15 K (kcal/mol): -1849.0525323951
Atomization free energy at 298.15 K (kcal/mol): -1696.6506765831