Molecule SMILES: CN1N=C(N)C=NC1=N
Rotational constants A, B, C (GHz): 3.18417, 1.47857, 1.01754
Dipole moment mu (Debye): 3.996
Isotropic polarizability alpha (Bohr^3): 79.61
HOMO energy (Hartree): -0.1962
LUMO energy (Hartree): -0.0665
HOMO-LUMO gap (Hartree): 0.1297
Electronic spatial extent r2 (Bohr^2): 1122.0963
Zero-point vibrational energy (Hartree): 0.126078
Internal energy at 0 K (Hartree): -430.253861
Internal energy at 298.15 K (Hartree): -430.245615
Enthalpy at 298.15 K (Hartree): -430.244671
Free energy at 298.15 K (Hartree): -430.286754
Heat capacity at 298.15 K (cal/mol K): 30.834
Atomization energy at 0 K (kcal/mol): -1534.609027513
Atomization energy at 298.15 K (kcal/mol): -1543.653942239
Atomization enthalpy at 298.15 K (kcal/mol): -1552.543862242
Atomization free energy at 298.15 K (kcal/mol): -1424.766714608