Molecule SMILES: O=C1OCC=C2COC12
Rotational constants A, B, C (GHz): 2.49362, 1.96061, 1.17448
Dipole moment mu (Debye): 5.3382
Isotropic polarizability alpha (Bohr^3): 67.42
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 990.1872
Zero-point vibrational energy (Hartree): 0.113232
Internal energy at 0 K (Hartree): -457.757544
Internal energy at 298.15 K (Hartree): -457.750383
Enthalpy at 298.15 K (Hartree): -457.749439
Free energy at 298.15 K (Hartree): -457.789435
Heat capacity at 298.15 K (cal/mol K): 26.875
Atomization energy at 0 K (kcal/mol): -1557.1868013331
Atomization energy at 298.15 K (kcal/mol): -1566.0252655981
Atomization enthalpy at 298.15 K (kcal/mol): -1574.322189596
Atomization free energy at 298.15 K (kcal/mol): -1454.1736688751