Molecule SMILES: C1C2OC2C11CCOC1
Rotational constants A, B, C (GHz): 3.5814, 1.30225, 1.22115
Dipole moment mu (Debye): 1.477
Isotropic polarizability alpha (Bohr^3): 74.01
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3274
Electronic spatial extent r2 (Bohr^2): 1079.9257
Zero-point vibrational energy (Hartree): 0.160313
Internal energy at 0 K (Hartree): -422.986216
Internal energy at 298.15 K (Hartree): -422.978572
Enthalpy at 298.15 K (Hartree): -422.977628
Free energy at 298.15 K (Hartree): -423.018916
Heat capacity at 298.15 K (cal/mol K): 29.434
Atomization energy at 0 K (kcal/mol): -1836.6711523161
Atomization energy at 298.15 K (kcal/mol): -1848.761368219
Atomization enthalpy at 298.15 K (kcal/mol): -1859.430276237
Atomization free energy at 298.15 K (kcal/mol): -1707.6797747671