Molecule SMILES: OC1=CNC(=N)OC1=O
Rotational constants A, B, C (GHz): 3.32247, 1.45982, 1.0142
Dipole moment mu (Debye): 2.8054
Isotropic polarizability alpha (Bohr^3): 66.38
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): -0.051
HOMO-LUMO gap (Hartree): 0.1664
Electronic spatial extent r2 (Bohr^2): 1062.2911
Zero-point vibrational energy (Hartree): 0.090343
Internal energy at 0 K (Hartree): -489.942691
Internal energy at 298.15 K (Hartree): -489.935244
Enthalpy at 298.15 K (Hartree): -489.9343
Free energy at 298.15 K (Hartree): -489.974775
Heat capacity at 298.15 K (cal/mol K): 28.141
Atomization energy at 0 K (kcal/mol): -1376.1598674681
Atomization energy at 298.15 K (kcal/mol): -1383.040503653
Atomization enthalpy at 298.15 K (kcal/mol): -1390.151435641
Atomization free energy at 298.15 K (kcal/mol): -1286.0225921811