Molecule SMILES: C1C2COC3OCC2C13
Rotational constants A, B, C (GHz): 2.6242, 2.10436, 1.80918
Dipole moment mu (Debye): 2.5243
Isotropic polarizability alpha (Bohr^3): 72.71
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3306
Electronic spatial extent r2 (Bohr^2): 864.9111
Zero-point vibrational energy (Hartree): 0.16396
Internal energy at 0 K (Hartree): -423.026168
Internal energy at 298.15 K (Hartree): -423.01996
Enthalpy at 298.15 K (Hartree): -423.019016
Free energy at 298.15 K (Hartree): -423.056444
Heat capacity at 298.15 K (cal/mol K): 26.549
Atomization energy at 0 K (kcal/mol): -1861.741391884
Atomization energy at 298.15 K (kcal/mol): -1874.732710711
Atomization enthalpy at 298.15 K (kcal/mol): -1885.401618729
Atomization free energy at 298.15 K (kcal/mol): -1731.228932519