Molecule SMILES: c1c[nH]nc1C2COC2
Rotational constants A, B, C (GHz): 4.87356, 0.99615, 0.9407
Dipole moment mu (Debye): 3.2856
Isotropic polarizability alpha (Bohr^3): 73.97
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 1249.6068
Zero-point vibrational energy (Hartree): 0.138872
Internal energy at 0 K (Hartree): -418.002711
Internal energy at 298.15 K (Hartree): -417.995106
Enthalpy at 298.15 K (Hartree): -417.994162
Free energy at 298.15 K (Hartree): -418.036232
Heat capacity at 298.15 K (cal/mol K): 27.857
Atomization energy at 0 K (kcal/mol): -1686.489423346
Atomization energy at 298.15 K (kcal/mol): -1696.826379103
Atomization enthalpy at 298.15 K (kcal/mol): -1706.309295111
Atomization free energy at 298.15 K (kcal/mol): -1571.024002292