Molecule SMILES: CN=CN1C=NCC1=N
Rotational constants A, B, C (GHz): 3.47531, 1.092, 0.83954
Dipole moment mu (Debye): 1.1248
Isotropic polarizability alpha (Bohr^3): 82.75
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1351.8339
Zero-point vibrational energy (Hartree): 0.137211
Internal energy at 0 K (Hartree): -414.214843
Internal energy at 298.15 K (Hartree): -414.206441
Enthalpy at 298.15 K (Hartree): -414.205497
Free energy at 298.15 K (Hartree): -414.248199
Heat capacity at 298.15 K (cal/mol K): 30.467
Atomization energy at 0 K (kcal/mol): -1658.729052695
Atomization energy at 298.15 K (kcal/mol): -1668.56525627
Atomization enthalpy at 298.15 K (kcal/mol): -1678.048172278
Atomization free energy at 298.15 K (kcal/mol): -1542.79990249