Molecule SMILES: OCC1(CO1)C1CO1
Rotational constants A, B, C (GHz): 3.96341, 1.56018, 1.29532
Dipole moment mu (Debye): 2.4751
Isotropic polarizability alpha (Bohr^3): 60.06
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.3354
Electronic spatial extent r2 (Bohr^2): 946.3487
Zero-point vibrational energy (Hartree): 0.129322
Internal energy at 0 K (Hartree): -420.820616
Internal energy at 298.15 K (Hartree): -420.812826
Enthalpy at 298.15 K (Hartree): -420.811882
Free energy at 298.15 K (Hartree): -420.852995
Heat capacity at 298.15 K (cal/mol K): 28.519
Atomization energy at 0 K (kcal/mol): -1500.270480015
Atomization energy at 298.15 K (kcal/mol): -1509.602166354
Atomization enthalpy at 298.15 K (kcal/mol): -1518.4927138661
Atomization free energy at 298.15 K (kcal/mol): -1393.319728582