Molecule SMILES: N=C1N=CC=NNC1=O
Rotational constants A, B, C (GHz): 2.54546, 1.89154, 1.20781
Dipole moment mu (Debye): 4.2843
Isotropic polarizability alpha (Bohr^3): 71.47
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): -0.094
HOMO-LUMO gap (Hartree): 0.1673
Electronic spatial extent r2 (Bohr^2): 961.2105
Zero-point vibrational energy (Hartree): 0.091187
Internal energy at 0 K (Hartree): -448.923342
Internal energy at 298.15 K (Hartree): -448.916211
Enthalpy at 298.15 K (Hartree): -448.915267
Free energy at 298.15 K (Hartree): -448.955371
Heat capacity at 298.15 K (cal/mol K): 26.281
Atomization energy at 0 K (kcal/mol): -1339.818938751
Atomization energy at 298.15 K (kcal/mol): -1346.89786778
Atomization enthalpy at 298.15 K (kcal/mol): -1354.008799768
Atomization free energy at 298.15 K (kcal/mol): -1249.542983975