Molecule SMILES: OCC1CC2OC1C2O
Rotational constants A, B, C (GHz): 3.50986, 1.09071, 1.00502
Dipole moment mu (Debye): 1.8784
Isotropic polarizability alpha (Bohr^3): 70.42
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.3227
Electronic spatial extent r2 (Bohr^2): 1225.2073
Zero-point vibrational energy (Hartree): 0.16006
Internal energy at 0 K (Hartree): -460.125077
Internal energy at 298.15 K (Hartree): -460.116894
Enthalpy at 298.15 K (Hartree): -460.11595
Free energy at 298.15 K (Hartree): -460.157879
Heat capacity at 298.15 K (cal/mol K): 31.853
Atomization energy at 0 K (kcal/mol): -1787.1318268021
Atomization energy at 298.15 K (kcal/mol): -1798.883187845
Atomization enthalpy at 298.15 K (kcal/mol): -1809.552095863
Atomization free energy at 298.15 K (kcal/mol): -1657.9484314991