Molecule SMILES: Cc1coc2c1nco2
Rotational constants A, B, C (GHz): 3.41589, 1.66484, 1.12711
Dipole moment mu (Debye): 0.8893
Isotropic polarizability alpha (Bohr^3): 68.11
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1006.3689
Zero-point vibrational energy (Hartree): 0.102819
Internal energy at 0 K (Hartree): -436.710466
Internal energy at 298.15 K (Hartree): -436.703615
Enthalpy at 298.15 K (Hartree): -436.702671
Free energy at 298.15 K (Hartree): -436.741792
Heat capacity at 298.15 K (cal/mol K): 25.973
Atomization energy at 0 K (kcal/mol): -1515.7166140501
Atomization energy at 298.15 K (kcal/mol): -1523.861053361
Atomization enthalpy at 298.15 K (kcal/mol): -1531.564981354
Atomization free energy at 298.15 K (kcal/mol): -1418.982336646