Molecule SMILES: N=CN1C=NCC1=O
Rotational constants A, B, C (GHz): 3.5958, 2.01041, 1.29982
Dipole moment mu (Debye): 0.956
Isotropic polarizability alpha (Bohr^3): 62.79
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): -0.0344
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 866.711
Zero-point vibrational energy (Hartree): 0.097337
Internal energy at 0 K (Hartree): -394.829492
Internal energy at 298.15 K (Hartree): -394.822813
Enthalpy at 298.15 K (Hartree): -394.821869
Free energy at 298.15 K (Hartree): -394.860574
Heat capacity at 298.15 K (cal/mol K): 24.126
Atomization energy at 0 K (kcal/mol): -1333.379441393
Atomization energy at 298.15 K (kcal/mol): -1340.74200449
Atomization enthalpy at 298.15 K (kcal/mol): -1347.853563987
Atomization free energy at 298.15 K (kcal/mol): -1245.258980032