Molecule SMILES: CC12COC3C1OC23C
Rotational constants A, B, C (GHz): 2.15864, 1.96117, 1.64046
Dipole moment mu (Debye): 1.4639
Isotropic polarizability alpha (Bohr^3): 74.39
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3122
Electronic spatial extent r2 (Bohr^2): 960.4925
Zero-point vibrational energy (Hartree): 0.158334
Internal energy at 0 K (Hartree): -422.974359
Internal energy at 298.15 K (Hartree): -422.966352
Enthalpy at 298.15 K (Hartree): -422.965408
Free energy at 298.15 K (Hartree): -423.006309
Heat capacity at 298.15 K (cal/mol K): 31.652
Atomization energy at 0 K (kcal/mol): -1829.2307781031
Atomization energy at 298.15 K (kcal/mol): -1841.093208239
Atomization enthalpy at 298.15 K (kcal/mol): -1851.7621162571
Atomization free energy at 298.15 K (kcal/mol): -1699.768768804