Molecule SMILES: O=C1OCC2OC2CO1
Rotational constants A, B, C (GHz): 3.47176, 1.42334, 1.10623
Dipole moment mu (Debye): 3.866
Isotropic polarizability alpha (Bohr^3): 61.2
HOMO energy (Hartree): -0.2863
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 1033.6249
Zero-point vibrational energy (Hartree): 0.113341
Internal energy at 0 K (Hartree): -494.899835
Internal energy at 298.15 K (Hartree): -494.892527
Enthalpy at 298.15 K (Hartree): -494.891583
Free energy at 298.15 K (Hartree): -494.932208
Heat capacity at 298.15 K (cal/mol K): 27.102
Atomization energy at 0 K (kcal/mol): -1509.7998316891
Atomization energy at 298.15 K (kcal/mol): -1518.545424622
Atomization enthalpy at 298.15 K (kcal/mol): -1526.8423486201
Atomization free energy at 298.15 K (kcal/mol): -1406.833134897