Molecule SMILES: OCC1C2C3OC1C23
Rotational constants A, B, C (GHz): 4.77068, 1.64899, 1.52751
Dipole moment mu (Debye): 2.0115
Isotropic polarizability alpha (Bohr^3): 62.53
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0559
HOMO-LUMO gap (Hartree): 0.2932
Electronic spatial extent r2 (Bohr^2): 853.9115
Zero-point vibrational energy (Hartree): 0.130917
Internal energy at 0 K (Hartree): -383.657258
Internal energy at 298.15 K (Hartree): -383.650471
Enthalpy at 298.15 K (Hartree): -383.649527
Free energy at 298.15 K (Hartree): -383.688568
Heat capacity at 298.15 K (cal/mol K): 26.102
Atomization energy at 0 K (kcal/mol): -1534.4377175561
Atomization energy at 298.15 K (kcal/mol): -1544.3994229311
Atomization enthalpy at 298.15 K (kcal/mol): -1553.289970443
Atomization free energy at 298.15 K (kcal/mol): -1427.072182674