Molecule SMILES: c1c2c(on1)OCOC2
Rotational constants A, B, C (GHz): 3.74848, 1.60839, 1.1609
Dipole moment mu (Debye): 3.7762
Isotropic polarizability alpha (Bohr^3): 62.81
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 969.0151
Zero-point vibrational energy (Hartree): 0.103837
Internal energy at 0 K (Hartree): -473.808189
Internal energy at 298.15 K (Hartree): -473.801833
Enthalpy at 298.15 K (Hartree): -473.800889
Free energy at 298.15 K (Hartree): -473.839089
Heat capacity at 298.15 K (cal/mol K): 24.474
Atomization energy at 0 K (kcal/mol): -1440.3628232941
Atomization energy at 298.15 K (kcal/mol): -1448.8172520511
Atomization enthalpy at 298.15 K (kcal/mol): -1456.521180044
Atomization free energy at 298.15 K (kcal/mol): -1343.105203384