Molecule SMILES: COC1CC(O)C2OC12
Rotational constants A, B, C (GHz): 3.16597, 1.18002, 0.97012
Dipole moment mu (Debye): 2.1391
Isotropic polarizability alpha (Bohr^3): 70.98
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.3285
Electronic spatial extent r2 (Bohr^2): 1245.0936
Zero-point vibrational energy (Hartree): 0.158828
Internal energy at 0 K (Hartree): -460.135937
Internal energy at 298.15 K (Hartree): -460.127271
Enthalpy at 298.15 K (Hartree): -460.126327
Free energy at 298.15 K (Hartree): -460.16956
Heat capacity at 298.15 K (cal/mol K): 32.4
Atomization energy at 0 K (kcal/mol): -1793.9465745421
Atomization energy at 298.15 K (kcal/mol): -1805.394848738
Atomization enthalpy at 298.15 K (kcal/mol): -1816.063756756
Atomization free energy at 298.15 K (kcal/mol): -1665.278364128