Molecule SMILES: COC1CC2(O)COC12
Rotational constants A, B, C (GHz): 3.22189, 1.19922, 1.01898
Dipole moment mu (Debye): 3.2179
Isotropic polarizability alpha (Bohr^3): 72.06
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0547
HOMO-LUMO gap (Hartree): 0.2963
Electronic spatial extent r2 (Bohr^2): 1218.6008
Zero-point vibrational energy (Hartree): 0.157299
Internal energy at 0 K (Hartree): -460.103932
Internal energy at 298.15 K (Hartree): -460.094871
Enthalpy at 298.15 K (Hartree): -460.093927
Free energy at 298.15 K (Hartree): -460.138131
Heat capacity at 298.15 K (cal/mol K): 33.151
Atomization energy at 0 K (kcal/mol): -1773.8631489971
Atomization energy at 298.15 K (kcal/mol): -1785.0635571381
Atomization enthalpy at 298.15 K (kcal/mol): -1795.7324651561
Atomization free energy at 298.15 K (kcal/mol): -1645.556383767