Molecule SMILES: CC12COC(C1)COC2
Rotational constants A, B, C (GHz): 2.52354, 1.78249, 1.46266
Dipole moment mu (Debye): 2.157
Isotropic polarizability alpha (Bohr^3): 77.02
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3163
Electronic spatial extent r2 (Bohr^2): 1005.4576
Zero-point vibrational energy (Hartree): 0.185103
Internal energy at 0 K (Hartree): -424.24012
Internal energy at 298.15 K (Hartree): -424.232459
Enthalpy at 298.15 K (Hartree): -424.231515
Free energy at 298.15 K (Hartree): -424.271638
Heat capacity at 298.15 K (cal/mol K): 31.338
Atomization energy at 0 K (kcal/mol): -1995.6555775381
Atomization energy at 298.15 K (kcal/mol): -2009.512231276
Atomization enthalpy at 298.15 K (kcal/mol): -2021.367131304
Atomization free energy at 298.15 K (kcal/mol): -1852.551522579