Molecule SMILES: NC1=C(N)C=NC(=O)O1
Rotational constants A, B, C (GHz): 3.00319, 1.22603, 0.87852
Dipole moment mu (Debye): 5.4853
Isotropic polarizability alpha (Bohr^3): 72.19
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.1765
Electronic spatial extent r2 (Bohr^2): 1219.5022
Zero-point vibrational energy (Hartree): 0.101318
Internal energy at 0 K (Hartree): -470.071282
Internal energy at 298.15 K (Hartree): -470.062458
Enthalpy at 298.15 K (Hartree): -470.061514
Free energy at 298.15 K (Hartree): -470.105202
Heat capacity at 298.15 K (cal/mol K): 31.817
Atomization energy at 0 K (kcal/mol): -1444.580938792
Atomization energy at 298.15 K (kcal/mol): -1451.486047828
Atomization enthalpy at 298.15 K (kcal/mol): -1459.189975821
Atomization free energy at 298.15 K (kcal/mol): -1348.858205896