Molecule SMILES: COC1OCC2(O)CC12
Rotational constants A, B, C (GHz): 4.04289, 1.11359, 0.98792
Dipole moment mu (Debye): 0.9433
Isotropic polarizability alpha (Bohr^3): 72.09
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3275
Electronic spatial extent r2 (Bohr^2): 1234.3001
Zero-point vibrational energy (Hartree): 0.158418
Internal energy at 0 K (Hartree): -460.141027
Internal energy at 298.15 K (Hartree): -460.132221
Enthalpy at 298.15 K (Hartree): -460.131277
Free energy at 298.15 K (Hartree): -460.17449
Heat capacity at 298.15 K (cal/mol K): 33.005
Atomization energy at 0 K (kcal/mol): -1797.1405953521
Atomization energy at 298.15 K (kcal/mol): -1808.501018288
Atomization enthalpy at 298.15 K (kcal/mol): -1819.169926306
Atomization free energy at 298.15 K (kcal/mol): -1668.371983498