Molecule SMILES: N=C1NN=CC(C=O)=N1
Rotational constants A, B, C (GHz): 3.17439, 1.35724, 0.95074
Dipole moment mu (Debye): 3.3625
Isotropic polarizability alpha (Bohr^3): 71.63
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.1186
HOMO-LUMO gap (Hartree): 0.1207
Electronic spatial extent r2 (Bohr^2): 1124.9189
Zero-point vibrational energy (Hartree): 0.09041
Internal energy at 0 K (Hartree): -448.928173
Internal energy at 298.15 K (Hartree): -448.920715
Enthalpy at 298.15 K (Hartree): -448.919771
Free energy at 298.15 K (Hartree): -448.961003
Heat capacity at 298.15 K (cal/mol K): 26.631
Atomization energy at 0 K (kcal/mol): -1342.85043473
Atomization energy at 298.15 K (kcal/mol): -1349.724168316
Atomization enthalpy at 298.15 K (kcal/mol): -1356.835100304
Atomization free energy at 298.15 K (kcal/mol): -1253.077114663