Molecule SMILES: COCC1CCOC1
Rotational constants A, B, C (GHz): 4.83138, 1.11383, 1.0217
Dipole moment mu (Debye): 1.6772
Isotropic polarizability alpha (Bohr^3): 71.68
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0839
HOMO-LUMO gap (Hartree): 0.3318
Electronic spatial extent r2 (Bohr^2): 1218.0548
Zero-point vibrational energy (Hartree): 0.177909
Internal energy at 0 K (Hartree): -386.133303
Internal energy at 298.15 K (Hartree): -386.124802
Enthalpy at 298.15 K (Hartree): -386.123858
Free energy at 298.15 K (Hartree): -386.167114
Heat capacity at 298.15 K (cal/mol K): 30.289
Atomization energy at 0 K (kcal/mol): -1832.4749996331
Atomization energy at 298.15 K (kcal/mol): -1844.915365558
Atomization enthalpy at 298.15 K (kcal/mol): -1856.17789709
Atomization free energy at 298.15 K (kcal/mol): -1699.936941216