Molecule SMILES: COCC1OCC2OC12
Rotational constants A, B, C (GHz): 3.96024, 1.00081, 0.88233
Dipole moment mu (Debye): 1.0769
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.3359
Electronic spatial extent r2 (Bohr^2): 1355.3324
Zero-point vibrational energy (Hartree): 0.158672
Internal energy at 0 K (Hartree): -460.128797
Internal energy at 298.15 K (Hartree): -460.120131
Enthalpy at 298.15 K (Hartree): -460.119186
Free energy at 298.15 K (Hartree): -460.162912
Heat capacity at 298.15 K (cal/mol K): 31.312
Atomization energy at 0 K (kcal/mol): -1789.4661602821
Atomization energy at 298.15 K (kcal/mol): -1800.9144344781
Atomization enthalpy at 298.15 K (kcal/mol): -1811.5827149871
Atomization free energy at 298.15 K (kcal/mol): -1661.1066842961