Molecule SMILES: C1CC12COCCOC2
Rotational constants A, B, C (GHz): 2.51057, 1.56885, 1.18387
Dipole moment mu (Debye): 0.8669
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3176
Electronic spatial extent r2 (Bohr^2): 1116.5544
Zero-point vibrational energy (Hartree): 0.184109
Internal energy at 0 K (Hartree): -424.199964
Internal energy at 298.15 K (Hartree): -424.191617
Enthalpy at 298.15 K (Hartree): -424.190673
Free energy at 298.15 K (Hartree): -424.23311
Heat capacity at 298.15 K (cal/mol K): 32.343
Atomization energy at 0 K (kcal/mol): -1970.4573261341
Atomization energy at 298.15 K (kcal/mol): -1983.883508698
Atomization enthalpy at 298.15 K (kcal/mol): -1995.7384087261
Atomization free energy at 298.15 K (kcal/mol): -1828.374855827