Molecule SMILES: OCC1COC1CO
Rotational constants A, B, C (GHz): 3.94581, 1.22818, 1.01786
Dipole moment mu (Debye): 2.692
Isotropic polarizability alpha (Bohr^3): 63.83
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0613
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 1142.3526
Zero-point vibrational energy (Hartree): 0.153344
Internal energy at 0 K (Hartree): -422.039264
Internal energy at 298.15 K (Hartree): -422.030526
Enthalpy at 298.15 K (Hartree): -422.029582
Free energy at 298.15 K (Hartree): -422.073303
Heat capacity at 298.15 K (cal/mol K): 30.845
Atomization energy at 0 K (kcal/mol): -1637.1314479331
Atomization energy at 298.15 K (kcal/mol): -1647.645361228
Atomization enthalpy at 298.15 K (kcal/mol): -1657.72190075
Atomization free energy at 298.15 K (kcal/mol): -1517.8513996681