Molecule SMILES: C1CC(O1)C1OCCO1
Rotational constants A, B, C (GHz): 4.26773, 1.06635, 0.91888
Dipole moment mu (Debye): 2.0868
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 1288.8296
Zero-point vibrational energy (Hartree): 0.160068
Internal energy at 0 K (Hartree): -460.136571
Internal energy at 298.15 K (Hartree): -460.128239
Enthalpy at 298.15 K (Hartree): -460.127295
Free energy at 298.15 K (Hartree): -460.171072
Heat capacity at 298.15 K (cal/mol K): 29.772
Atomization energy at 0 K (kcal/mol): -1794.3444152481
Atomization energy at 298.15 K (kcal/mol): -1806.0022774501
Atomization enthalpy at 298.15 K (kcal/mol): -1816.6711854681
Atomization free energy at 298.15 K (kcal/mol): -1666.2271577361