Molecule SMILES: OCC1OC2C1OC2=O
Rotational constants A, B, C (GHz): 3.30022, 1.17106, 1.15517
Dipole moment mu (Debye): 3.3794
Isotropic polarizability alpha (Bohr^3): 60.83
HOMO energy (Hartree): -0.2689
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 1096.3878
Zero-point vibrational energy (Hartree): 0.112451
Internal energy at 0 K (Hartree): -494.880854
Internal energy at 298.15 K (Hartree): -494.873205
Enthalpy at 298.15 K (Hartree): -494.872261
Free energy at 298.15 K (Hartree): -494.913629
Heat capacity at 298.15 K (cal/mol K): 28.092
Atomization energy at 0 K (kcal/mol): -1497.8890833601
Atomization energy at 298.15 K (kcal/mol): -1506.420695724
Atomization enthalpy at 298.15 K (kcal/mol): -1514.717619722
Atomization free energy at 298.15 K (kcal/mol): -1395.1746451861