Molecule SMILES: C(CCO)CCO
Rotational constants A, B, C (GHz): 13.82238, 0.71797, 0.69728
Dipole moment mu (Debye): 2.6846
Isotropic polarizability alpha (Bohr^3): 64.75
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.34
Electronic spatial extent r2 (Bohr^2): 1567.0372
Zero-point vibrational energy (Hartree): 0.170131
Internal energy at 0 K (Hartree): -348.046236
Internal energy at 298.15 K (Hartree): -348.036897
Enthalpy at 298.15 K (Hartree): -348.035953
Free energy at 298.15 K (Hartree): -348.080684
Heat capacity at 298.15 K (cal/mol K): 31.727
Atomization energy at 0 K (kcal/mol): -1681.6877244781
Atomization energy at 298.15 K (kcal/mol): -1692.7130576081
Atomization enthalpy at 298.15 K (kcal/mol): -1703.383220644
Atomization free energy at 298.15 K (kcal/mol): -1558.6765076991