Molecule SMILES: CCCOCCO
Rotational constants A, B, C (GHz): 8.01396, 0.96114, 0.90219
Dipole moment mu (Debye): 2.249
Isotropic polarizability alpha (Bohr^3): 65.31
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): 0.0845
HOMO-LUMO gap (Hartree): 0.3441
Electronic spatial extent r2 (Bohr^2): 1311.4578
Zero-point vibrational energy (Hartree): 0.170138
Internal energy at 0 K (Hartree): -348.047609
Internal energy at 298.15 K (Hartree): -348.038588
Enthalpy at 298.15 K (Hartree): -348.037644
Free energy at 298.15 K (Hartree): -348.081975
Heat capacity at 298.15 K (cal/mol K): 30.883
Atomization energy at 0 K (kcal/mol): -1682.5492943351
Atomization energy at 298.15 K (kcal/mol): -1693.774175327
Atomization enthalpy at 298.15 K (kcal/mol): -1704.444338363
Atomization free energy at 298.15 K (kcal/mol): -1559.486621818