Molecule SMILES: C1COC2C3OC3C2C1
Rotational constants A, B, C (GHz): 2.84105, 1.72966, 1.41441
Dipole moment mu (Debye): 1.6864
Isotropic polarizability alpha (Bohr^3): 73.38
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.3166
Electronic spatial extent r2 (Bohr^2): 975.1331
Zero-point vibrational energy (Hartree): 0.161825
Internal energy at 0 K (Hartree): -422.988405
Internal energy at 298.15 K (Hartree): -422.981354
Enthalpy at 298.15 K (Hartree): -422.98041
Free energy at 298.15 K (Hartree): -423.019814
Heat capacity at 298.15 K (cal/mol K): 28.563
Atomization energy at 0 K (kcal/mol): -1838.0447695171
Atomization energy at 298.15 K (kcal/mol): -1850.507098257
Atomization enthalpy at 298.15 K (kcal/mol): -1861.176006275
Atomization free energy at 298.15 K (kcal/mol): -1708.2432778491