Molecule SMILES: c1nc2c(o1)COCC2
Rotational constants A, B, C (GHz): 3.5542, 1.57004, 1.13076
Dipole moment mu (Debye): 1.0898
Isotropic polarizability alpha (Bohr^3): 69.88
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 1021.7029
Zero-point vibrational energy (Hartree): 0.127794
Internal energy at 0 K (Hartree): -437.919066
Internal energy at 298.15 K (Hartree): -437.912388
Enthalpy at 298.15 K (Hartree): -437.911443
Free energy at 298.15 K (Hartree): -437.950236
Heat capacity at 298.15 K (cal/mol K): 26.006
Atomization energy at 0 K (kcal/mol): -1646.2723715361
Atomization energy at 298.15 K (kcal/mol): -1656.3024753921
Atomization enthalpy at 298.15 K (kcal/mol): -1665.1917678861
Atomization free energy at 298.15 K (kcal/mol): -1536.0692409561