Molecule SMILES: COC1(COC1)CCO
Rotational constants A, B, C (GHz): 2.33727, 1.085, 0.86685
Dipole moment mu (Debye): 2.268
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3197
Electronic spatial extent r2 (Bohr^2): 1409.2568
Zero-point vibrational energy (Hartree): 0.180198
Internal energy at 0 K (Hartree): -461.316581
Internal energy at 298.15 K (Hartree): -461.306234
Enthalpy at 298.15 K (Hartree): -461.30529
Free energy at 298.15 K (Hartree): -461.353115
Heat capacity at 298.15 K (cal/mol K): 36.293
Atomization energy at 0 K (kcal/mol): -1906.9596904241
Atomization energy at 298.15 K (kcal/mol): -1919.1302274791
Atomization enthalpy at 298.15 K (kcal/mol): -1930.9851275071
Atomization free energy at 298.15 K (kcal/mol): -1766.7471969371