Molecule SMILES: CCOC12CC3OC1C23
Rotational constants A, B, C (GHz): 4.52096, 0.99995, 0.97247
Dipole moment mu (Debye): 1.2121
Isotropic polarizability alpha (Bohr^3): 75.25
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.2951
Electronic spatial extent r2 (Bohr^2): 1296.6751
Zero-point vibrational energy (Hartree): 0.158163
Internal energy at 0 K (Hartree): -422.94385
Internal energy at 298.15 K (Hartree): -422.935641
Enthalpy at 298.15 K (Hartree): -422.934696
Free energy at 298.15 K (Hartree): -422.977306
Heat capacity at 298.15 K (cal/mol K): 31.248
Atomization energy at 0 K (kcal/mol): -1810.0861060221
Atomization energy at 298.15 K (kcal/mol): -1821.8217793401
Atomization enthalpy at 298.15 K (kcal/mol): -1832.490059849
Atomization free energy at 298.15 K (kcal/mol): -1681.5691252771