Molecule SMILES: OCC1C2OC3CC2C13
Rotational constants A, B, C (GHz): 4.20452, 1.22287, 1.18362
Dipole moment mu (Debye): 1.9544
Isotropic polarizability alpha (Bohr^3): 74.15
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0671
HOMO-LUMO gap (Hartree): 0.3122
Electronic spatial extent r2 (Bohr^2): 1100.3862
Zero-point vibrational energy (Hartree): 0.161118
Internal energy at 0 K (Hartree): -422.973758
Internal energy at 298.15 K (Hartree): -422.966419
Enthalpy at 298.15 K (Hartree): -422.965475
Free energy at 298.15 K (Hartree): -423.005901
Heat capacity at 298.15 K (cal/mol K): 29.344
Atomization energy at 0 K (kcal/mol): -1828.853645194
Atomization energy at 298.15 K (kcal/mol): -1841.135251342
Atomization enthalpy at 298.15 K (kcal/mol): -1851.8041593601
Atomization free energy at 298.15 K (kcal/mol): -1699.5127451321