Molecule SMILES: c1coc2c1OCO2
Rotational constants A, B, C (GHz): 5.10998, 2.2098, 1.5657
Dipole moment mu (Debye): 0.7398
Isotropic polarizability alpha (Bohr^3): 55.49
HOMO energy (Hartree): -0.1858
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 734.6389
Zero-point vibrational energy (Hartree): 0.085442
Internal energy at 0 K (Hartree): -418.455452
Internal energy at 298.15 K (Hartree): -418.449636
Enthalpy at 298.15 K (Hartree): -418.448691
Free energy at 298.15 K (Hartree): -418.485382
Heat capacity at 298.15 K (cal/mol K): 21.911
Atomization energy at 0 K (kcal/mol): -1271.812023367
Atomization energy at 298.15 K (kcal/mol): -1278.828201496
Atomization enthalpy at 298.15 K (kcal/mol): -1285.346137479
Atomization free energy at 298.15 K (kcal/mol): -1190.066425937