Molecule SMILES: c1coc2c1OCOC2
Rotational constants A, B, C (GHz): 3.63682, 1.62082, 1.15712
Dipole moment mu (Debye): 1.0823
Isotropic polarizability alpha (Bohr^3): 66.76
HOMO energy (Hartree): -0.2084
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 987.9492
Zero-point vibrational energy (Hartree): 0.115519
Internal energy at 0 K (Hartree): -457.777463
Internal energy at 298.15 K (Hartree): -457.770945
Enthalpy at 298.15 K (Hartree): -457.77
Free energy at 298.15 K (Hartree): -457.808439
Heat capacity at 298.15 K (cal/mol K): 25.58
Atomization energy at 0 K (kcal/mol): -1569.6861531041
Atomization energy at 298.15 K (kcal/mol): -1578.9281056561
Atomization enthalpy at 298.15 K (kcal/mol): -1587.224402145
Atomization free energy at 298.15 K (kcal/mol): -1466.0988499111