Molecule SMILES: OCC1CC2COC12
Rotational constants A, B, C (GHz): 4.27529, 1.47903, 1.32315
Dipole moment mu (Debye): 0.4565
Isotropic polarizability alpha (Bohr^3): 67.17
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 970.7731
Zero-point vibrational energy (Hartree): 0.154413
Internal energy at 0 K (Hartree): -384.89425
Internal energy at 298.15 K (Hartree): -384.886644
Enthalpy at 298.15 K (Hartree): -384.8857
Free energy at 298.15 K (Hartree): -384.926566
Heat capacity at 298.15 K (cal/mol K): 28.301
Atomization energy at 0 K (kcal/mol): -1682.8097105701
Atomization energy at 298.15 K (kcal/mol): -1694.0345915621
Atomization enthalpy at 298.15 K (kcal/mol): -1704.111131084
Atomization free energy at 298.15 K (kcal/mol): -1562.7044879701