Molecule SMILES: O=C1OC2CCOC2O1
Rotational constants A, B, C (GHz): 3.42941, 1.51873, 1.29821
Dipole moment mu (Debye): 4.9767
Isotropic polarizability alpha (Bohr^3): 60.01
HOMO energy (Hartree): -0.2892
LUMO energy (Hartree): 0.0392
HOMO-LUMO gap (Hartree): 0.3284
Electronic spatial extent r2 (Bohr^2): 962.2702
Zero-point vibrational energy (Hartree): 0.11527
Internal energy at 0 K (Hartree): -494.967285
Internal energy at 298.15 K (Hartree): -494.960623
Enthalpy at 298.15 K (Hartree): -494.959679
Free energy at 298.15 K (Hartree): -494.998971
Heat capacity at 298.15 K (cal/mol K): 25.147
Atomization energy at 0 K (kcal/mol): -1552.1253137391
Atomization energy at 298.15 K (kcal/mol): -1561.2762774861
Atomization enthalpy at 298.15 K (kcal/mol): -1569.5732014841
Atomization free energy at 298.15 K (kcal/mol): -1448.7275182641