Molecule SMILES: CCOC1C(C)C1OC
Rotational constants A, B, C (GHz): 2.24021, 1.08416, 0.90758
Dipole moment mu (Debye): 1.3808
Isotropic polarizability alpha (Bohr^3): 83.81
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 1467.4771
Zero-point vibrational energy (Hartree): 0.202682
Internal energy at 0 K (Hartree): -425.391327
Internal energy at 298.15 K (Hartree): -425.380336
Enthalpy at 298.15 K (Hartree): -425.379392
Free energy at 298.15 K (Hartree): -425.427894
Heat capacity at 298.15 K (cal/mol K): 38.799
Atomization energy at 0 K (kcal/mol): -2090.1967109871
Atomization energy at 298.15 K (kcal/mol): -2103.7408652431
Atomization enthalpy at 298.15 K (kcal/mol): -2116.781757281
Atomization free energy at 298.15 K (kcal/mol): -1936.889987197