Molecule SMILES: C1CC2OC1CCO2
Rotational constants A, B, C (GHz): 2.97685, 2.58299, 2.11623
Dipole moment mu (Debye): 2.1224
Isotropic polarizability alpha (Bohr^3): 65.23
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3268
Electronic spatial extent r2 (Bohr^2): 750.2047
Zero-point vibrational energy (Hartree): 0.158073
Internal energy at 0 K (Hartree): -384.960439
Internal energy at 298.15 K (Hartree): -384.954366
Enthalpy at 298.15 K (Hartree): -384.953422
Free energy at 298.15 K (Hartree): -384.990312
Heat capacity at 298.15 K (cal/mol K): 25.156
Atomization energy at 0 K (kcal/mol): -1724.3439037711
Atomization energy at 298.15 K (kcal/mol): -1736.53075606
Atomization enthalpy at 298.15 K (kcal/mol): -1746.607295582
Atomization free energy at 298.15 K (kcal/mol): -1602.705676684