Molecule SMILES: OC1C2OC1C2OC=O
Rotational constants A, B, C (GHz): 4.67721, 0.89277, 0.81731
Dipole moment mu (Debye): 2.6895
Isotropic polarizability alpha (Bohr^3): 63.7
HOMO energy (Hartree): -0.2759
LUMO energy (Hartree): -0.0061
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 1340.2806
Zero-point vibrational energy (Hartree): 0.111002
Internal energy at 0 K (Hartree): -494.837693
Internal energy at 298.15 K (Hartree): -494.829887
Enthalpy at 298.15 K (Hartree): -494.828943
Free energy at 298.15 K (Hartree): -494.871148
Heat capacity at 298.15 K (cal/mol K): 28.589
Atomization energy at 0 K (kcal/mol): -1470.8051674111
Atomization energy at 298.15 K (kcal/mol): -1479.238260862
Atomization enthalpy at 298.15 K (kcal/mol): -1487.53518486
Atomization free energy at 298.15 K (kcal/mol): -1368.517435357