Molecule SMILES: C1COCC2OC2CO1
Rotational constants A, B, C (GHz): 2.3716, 1.78713, 1.21564
Dipole moment mu (Debye): 2.425
Isotropic polarizability alpha (Bohr^3): 70.85
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 1044.8165
Zero-point vibrational energy (Hartree): 0.160982
Internal energy at 0 K (Hartree): -460.120226
Internal energy at 298.15 K (Hartree): -460.112574
Enthalpy at 298.15 K (Hartree): -460.11163
Free energy at 298.15 K (Hartree): -460.152223
Heat capacity at 298.15 K (cal/mol K): 30.018
Atomization energy at 0 K (kcal/mol): -1784.0877806431
Atomization energy at 298.15 K (kcal/mol): -1796.172348965
Atomization enthalpy at 298.15 K (kcal/mol): -1806.841256983
Atomization free energy at 298.15 K (kcal/mol): -1654.399240595