Molecule SMILES: O=C1OCC2OCC2O1
Rotational constants A, B, C (GHz): 3.23039, 1.58094, 1.317
Dipole moment mu (Debye): 4.3797
Isotropic polarizability alpha (Bohr^3): 60.65
HOMO energy (Hartree): -0.2751
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.3001
Electronic spatial extent r2 (Bohr^2): 950.2964
Zero-point vibrational energy (Hartree): 0.114051
Internal energy at 0 K (Hartree): -494.917808
Internal energy at 298.15 K (Hartree): -494.910853
Enthalpy at 298.15 K (Hartree): -494.909909
Free energy at 298.15 K (Hartree): -494.949759
Heat capacity at 298.15 K (cal/mol K): 25.928
Atomization energy at 0 K (kcal/mol): -1521.0780509461
Atomization energy at 298.15 K (kcal/mol): -1530.045154556
Atomization enthalpy at 298.15 K (kcal/mol): -1538.3420785541
Atomization free energy at 298.15 K (kcal/mol): -1417.8465453561