Molecule SMILES: CN1N=CNC(=O)C1=N
Rotational constants A, B, C (GHz): 2.54646, 1.86964, 1.08537
Dipole moment mu (Debye): 3.6415
Isotropic polarizability alpha (Bohr^3): 72.9
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): -0.0393
HOMO-LUMO gap (Hartree): 0.1771
Electronic spatial extent r2 (Bohr^2): 1039.8282
Zero-point vibrational energy (Hartree): 0.114811
Internal energy at 0 K (Hartree): -450.160052
Internal energy at 298.15 K (Hartree): -450.152179
Enthalpy at 298.15 K (Hartree): -450.151235
Free energy at 298.15 K (Hartree): -450.192698
Heat capacity at 298.15 K (cal/mol K): 28.952
Atomization energy at 0 K (kcal/mol): -1488.013974227
Atomization energy at 298.15 K (kcal/mol): -1496.404397066
Atomization enthalpy at 298.15 K (kcal/mol): -1504.701321064
Atomization free energy at 298.15 K (kcal/mol): -1384.754230732