Molecule SMILES: c1coc2c1nco2
Rotational constants A, B, C (GHz): 5.52469, 2.32612, 1.63691
Dipole moment mu (Debye): 0.9277
Isotropic polarizability alpha (Bohr^3): 56.1
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): -0.0038
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 693.6191
Zero-point vibrational energy (Hartree): 0.075132
Internal energy at 0 K (Hartree): -397.414827
Internal energy at 298.15 K (Hartree): -397.409699
Enthalpy at 298.15 K (Hartree): -397.408755
Free energy at 298.15 K (Hartree): -397.443987
Heat capacity at 298.15 K (cal/mol K): 19.926
Atomization energy at 0 K (kcal/mol): -1234.3911516611
Atomization energy at 298.15 K (kcal/mol): -1240.9505032381
Atomization enthalpy at 298.15 K (kcal/mol): -1246.876070725
Atomization free energy at 298.15 K (kcal/mol): -1158.7957699401