Molecule SMILES: OCC1(O)C2C3OC3C12
Rotational constants A, B, C (GHz): 3.08064, 1.41909, 1.16868
Dipole moment mu (Debye): 1.9758
Isotropic polarizability alpha (Bohr^3): 67.24
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0489
HOMO-LUMO gap (Hartree): 0.2801
Electronic spatial extent r2 (Bohr^2): 1057.6005
Zero-point vibrational energy (Hartree): 0.134536
Internal energy at 0 K (Hartree): -458.859001
Internal energy at 298.15 K (Hartree): -458.851116
Enthalpy at 298.15 K (Hartree): -458.850172
Free energy at 298.15 K (Hartree): -458.891211
Heat capacity at 298.15 K (cal/mol K): 31.398
Atomization energy at 0 K (kcal/mol): -1620.5093620321
Atomization energy at 298.15 K (kcal/mol): -1630.670615269
Atomization enthalpy at 298.15 K (kcal/mol): -1640.153531277
Atomization free energy at 298.15 K (kcal/mol): -1504.325443173