Molecule SMILES: COC1C(O)C1OC
Rotational constants A, B, C (GHz): 2.77759, 1.7631, 1.37615
Dipole moment mu (Debye): 1.7001
Isotropic polarizability alpha (Bohr^3): 64.93
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0629
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 981.1805
Zero-point vibrational energy (Hartree): 0.151456
Internal energy at 0 K (Hartree): -422.019546
Internal energy at 298.15 K (Hartree): -422.010488
Enthalpy at 298.15 K (Hartree): -422.009544
Free energy at 298.15 K (Hartree): -422.05305
Heat capacity at 298.15 K (cal/mol K): 32.173
Atomization energy at 0 K (kcal/mol): -1624.7582254711
Atomization energy at 298.15 K (kcal/mol): -1635.0713358861
Atomization enthalpy at 298.15 K (kcal/mol): -1645.147875408
Atomization free energy at 298.15 K (kcal/mol): -1505.142459891