Molecule SMILES: OC1=CNC(=O)OC1=N
Rotational constants A, B, C (GHz): 3.33568, 1.4532, 1.01222
Dipole moment mu (Debye): 2.3813
Isotropic polarizability alpha (Bohr^3): 65.9
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): -0.0411
HOMO-LUMO gap (Hartree): 0.1806
Electronic spatial extent r2 (Bohr^2): 1059.6061
Zero-point vibrational energy (Hartree): 0.090769
Internal energy at 0 K (Hartree): -489.949603
Internal energy at 298.15 K (Hartree): -489.942321
Enthalpy at 298.15 K (Hartree): -489.941377
Free energy at 298.15 K (Hartree): -489.981427
Heat capacity at 298.15 K (cal/mol K): 27.748
Atomization energy at 0 K (kcal/mol): -1380.4972096761
Atomization energy at 298.15 K (kcal/mol): -1387.481384846
Atomization enthalpy at 298.15 K (kcal/mol): -1394.592316834
Atomization free energy at 298.15 K (kcal/mol): -1290.196782049