Molecule SMILES: C1C2OCC3OCC2C13
Rotational constants A, B, C (GHz): 2.64689, 2.04987, 1.82079
Dipole moment mu (Debye): 1.876
Isotropic polarizability alpha (Bohr^3): 72.89
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3168
Electronic spatial extent r2 (Bohr^2): 866.9861
Zero-point vibrational energy (Hartree): 0.163754
Internal energy at 0 K (Hartree): -423.015991
Internal energy at 298.15 K (Hartree): -423.009761
Enthalpy at 298.15 K (Hartree): -423.008817
Free energy at 298.15 K (Hartree): -423.046236
Heat capacity at 298.15 K (cal/mol K): 26.731
Atomization energy at 0 K (kcal/mol): -1855.355232791
Atomization energy at 298.15 K (kcal/mol): -1868.33274642
Atomization enthalpy at 298.15 K (kcal/mol): -1879.001654438
Atomization free energy at 298.15 K (kcal/mol): -1724.8233206471