Molecule SMILES: CN1N=C(O)N=CC1=N
Rotational constants A, B, C (GHz): 3.24981, 1.47159, 1.01932
Dipole moment mu (Debye): 1.6938
Isotropic polarizability alpha (Bohr^3): 74.51
HOMO energy (Hartree): -0.2059
LUMO energy (Hartree): -0.0762
HOMO-LUMO gap (Hartree): 0.1297
Electronic spatial extent r2 (Bohr^2): 1098.3251
Zero-point vibrational energy (Hartree): 0.113777
Internal energy at 0 K (Hartree): -450.133414
Internal energy at 298.15 K (Hartree): -450.12551
Enthalpy at 298.15 K (Hartree): -450.124566
Free energy at 298.15 K (Hartree): -450.165934
Heat capacity at 298.15 K (cal/mol K): 29.508
Atomization energy at 0 K (kcal/mol): -1471.298389485
Atomization energy at 298.15 K (kcal/mol): -1479.669359545
Atomization enthalpy at 298.15 K (kcal/mol): -1487.966283543
Atomization free energy at 298.15 K (kcal/mol): -1367.959579856