Molecule SMILES: N=C1OC2=C(O1)N=CO2
Rotational constants A, B, C (GHz): 5.42292, 1.42378, 1.1277
Dipole moment mu (Debye): 3.1724
Isotropic polarizability alpha (Bohr^3): 58.64
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 951.6475
Zero-point vibrational energy (Hartree): 0.067228
Internal energy at 0 K (Hartree): -488.674387
Internal energy at 298.15 K (Hartree): -488.668189
Enthalpy at 298.15 K (Hartree): -488.667245
Free energy at 298.15 K (Hartree): -488.705364
Heat capacity at 298.15 K (cal/mol K): 23.191
Atomization energy at 0 K (kcal/mol): -1208.1393126461
Atomization energy at 298.15 K (kcal/mol): -1214.026602084
Atomization enthalpy at 298.15 K (kcal/mol): -1219.951542062
Atomization free energy at 298.15 K (kcal/mol): -1130.678346668