Molecule SMILES: N=C1N=CNC=NC1=O
Rotational constants A, B, C (GHz): 2.46377, 1.89202, 1.31093
Dipole moment mu (Debye): 7.8601
Isotropic polarizability alpha (Bohr^3): 69.04
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.066
HOMO-LUMO gap (Hartree): 0.1828
Electronic spatial extent r2 (Bohr^2): 936.9798
Zero-point vibrational energy (Hartree): 0.091607
Internal energy at 0 K (Hartree): -448.955633
Internal energy at 298.15 K (Hartree): -448.948436
Enthalpy at 298.15 K (Hartree): -448.947492
Free energy at 298.15 K (Hartree): -448.987688
Heat capacity at 298.15 K (cal/mol K): 26.315
Atomization energy at 0 K (kcal/mol): -1360.08183187
Atomization energy at 298.15 K (kcal/mol): -1367.119345305
Atomization enthalpy at 298.15 K (kcal/mol): -1374.230277293
Atomization free energy at 298.15 K (kcal/mol): -1269.822192328