Molecule SMILES: O=C1OCC2CC2O1
Rotational constants A, B, C (GHz): 4.1197, 2.07819, 1.61855
Dipole moment mu (Debye): 5.3596
Isotropic polarizability alpha (Bohr^3): 57.3
HOMO energy (Hartree): -0.2767
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.3094
Electronic spatial extent r2 (Bohr^2): 776.3778
Zero-point vibrational energy (Hartree): 0.108679
Internal energy at 0 K (Hartree): -419.700453
Internal energy at 298.15 K (Hartree): -419.694172
Enthalpy at 298.15 K (Hartree): -419.693228
Free energy at 298.15 K (Hartree): -419.731047
Heat capacity at 298.15 K (cal/mol K): 23.817
Atomization energy at 0 K (kcal/mol): -1425.209735962
Atomization energy at 298.15 K (kcal/mol): -1433.711227894
Atomization enthalpy at 298.15 K (kcal/mol): -1441.415783396
Atomization free energy at 298.15 K (kcal/mol): -1330.509842736