Molecule SMILES: CCOCc1ccoc1
Rotational constants A, B, C (GHz): 5.49299, 0.7348, 0.65608
Dipole moment mu (Debye): 1.6877
Isotropic polarizability alpha (Bohr^3): 78.53
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 1700.1545
Zero-point vibrational energy (Hartree): 0.158769
Internal energy at 0 K (Hartree): -423.044847
Internal energy at 298.15 K (Hartree): -423.035728
Enthalpy at 298.15 K (Hartree): -423.034784
Free energy at 298.15 K (Hartree): -423.080317
Heat capacity at 298.15 K (cal/mol K): 32.297
Atomization energy at 0 K (kcal/mol): -1873.4626324951
Atomization energy at 298.15 K (kcal/mol): -1884.6272726231
Atomization enthalpy at 298.15 K (kcal/mol): -1895.296180641
Atomization free energy at 298.15 K (kcal/mol): -1746.209454876