Molecule SMILES: CCOC1C2OCC12O
Rotational constants A, B, C (GHz): 3.30086, 1.04284, 0.93765
Dipole moment mu (Debye): 1.73
Isotropic polarizability alpha (Bohr^3): 72.3
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0664
HOMO-LUMO gap (Hartree): 0.2915
Electronic spatial extent r2 (Bohr^2): 1326.7672
Zero-point vibrational energy (Hartree): 0.156745
Internal energy at 0 K (Hartree): -460.096262
Internal energy at 298.15 K (Hartree): -460.086921
Enthalpy at 298.15 K (Hartree): -460.085977
Free energy at 298.15 K (Hartree): -460.130941
Heat capacity at 298.15 K (cal/mol K): 33.963
Atomization energy at 0 K (kcal/mol): -1769.0501549671
Atomization energy at 298.15 K (kcal/mol): -1780.0748605881
Atomization enthalpy at 298.15 K (kcal/mol): -1790.7437686061
Atomization free energy at 298.15 K (kcal/mol): -1641.0445940571