Molecule SMILES: CCOC(C)C1OC1C
Rotational constants A, B, C (GHz): 2.56161, 1.01382, 0.84766
Dipole moment mu (Debye): 1.8387
Isotropic polarizability alpha (Bohr^3): 82.79
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3299
Electronic spatial extent r2 (Bohr^2): 1493.3344
Zero-point vibrational energy (Hartree): 0.202532
Internal energy at 0 K (Hartree): -425.403762
Internal energy at 298.15 K (Hartree): -425.392824
Enthalpy at 298.15 K (Hartree): -425.39188
Free energy at 298.15 K (Hartree): -425.440598
Heat capacity at 298.15 K (cal/mol K): 38.952
Atomization energy at 0 K (kcal/mol): -2097.999785402
Atomization energy at 298.15 K (kcal/mol): -2111.5771976351
Atomization enthalpy at 298.15 K (kcal/mol): -2124.618089673
Atomization free energy at 298.15 K (kcal/mol): -1944.8618615331