Molecule SMILES: C1COC2C3OC(C1)C23
Rotational constants A, B, C (GHz): 2.53465, 2.0395, 1.42869
Dipole moment mu (Debye): 2.2839
Isotropic polarizability alpha (Bohr^3): 74.04
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 953.2804
Zero-point vibrational energy (Hartree): 0.161709
Internal energy at 0 K (Hartree): -422.982228
Internal energy at 298.15 K (Hartree): -422.975273
Enthalpy at 298.15 K (Hartree): -422.974328
Free energy at 298.15 K (Hartree): -423.01332
Heat capacity at 298.15 K (cal/mol K): 28.564
Atomization energy at 0 K (kcal/mol): -1834.1686464241
Atomization energy at 298.15 K (kcal/mol): -1846.691216028
Atomization enthalpy at 298.15 K (kcal/mol): -1857.359496537
Atomization free energy at 298.15 K (kcal/mol): -1704.1682344031