Molecule SMILES: CN1N=NC=C(N)C1=N
Rotational constants A, B, C (GHz): 2.50008, 1.86225, 1.07606
Dipole moment mu (Debye): 3.5419
Isotropic polarizability alpha (Bohr^3): 78.93
HOMO energy (Hartree): -0.2113
LUMO energy (Hartree): -0.0469
HOMO-LUMO gap (Hartree): 0.1644
Electronic spatial extent r2 (Bohr^2): 1065.7963
Zero-point vibrational energy (Hartree): 0.126099
Internal energy at 0 K (Hartree): -430.231795
Internal energy at 298.15 K (Hartree): -430.223769
Enthalpy at 298.15 K (Hartree): -430.222825
Free energy at 298.15 K (Hartree): -430.264067
Heat capacity at 298.15 K (cal/mol K): 30.78
Atomization energy at 0 K (kcal/mol): -1520.762413919
Atomization energy at 298.15 K (kcal/mol): -1529.945380625
Atomization enthalpy at 298.15 K (kcal/mol): -1538.835300628
Atomization free energy at 298.15 K (kcal/mol): -1410.530417925