Molecule SMILES: C1C2C1C1OCOC21
Rotational constants A, B, C (GHz): 4.15421, 2.23692, 1.94254
Dipole moment mu (Debye): 1.3635
Isotropic polarizability alpha (Bohr^3): 62.63
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.3366
Electronic spatial extent r2 (Bohr^2): 733.6
Zero-point vibrational energy (Hartree): 0.132917
Internal energy at 0 K (Hartree): -383.702353
Internal energy at 298.15 K (Hartree): -383.69639
Enthalpy at 298.15 K (Hartree): -383.695446
Free energy at 298.15 K (Hartree): -383.732342
Heat capacity at 298.15 K (cal/mol K): 23.759
Atomization energy at 0 K (kcal/mol): -1562.7352359111
Atomization energy at 298.15 K (kcal/mol): -1573.2140087021
Atomization enthalpy at 298.15 K (kcal/mol): -1582.104556214
Atomization free energy at 298.15 K (kcal/mol): -1454.5407616401